anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate

C113H144O10 — CID 158649996

IUPACanthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate
SMILESCC.CC.CC.CC.CC.CC.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OCc1ccc2ccccc2c1.CCC(C)(C)C(=O)Oc1c2ccccc2cc2ccccc12.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H20O2.C18H20O2.C17H20O2.C17H18O2.C15H16O2.C14H14.6C2H6/c1-4-20(2,3)19(21)22-18-16-11-7-5-9-14(16)13-15-10-6-8-12-17(15)18;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-17(2,3)16(18)19-12-13-9-10-14-7-5-6-8-15(14)11-13;1-3-13(2)17(18)19-16-11-9-15(10-12-16)14-7-5-4-6-8-14;1-3-11(2)15(16)17-14-9-8-12-6-4-5-7-13(12)10-14;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;6*1-2/h5-13H,4H2,1-3H3;5-13H,4H2,1-3H3;5-11H,4,12H2,1-3H3;4-13H,3H2,1-2H3;4-11H,3H2,1-2H3;3-10H,1-2H3;6*1-2H3
InChIKeyIBKVSPORHXGEQR-UHFFFAOYSA-N
MW1662.38 g/mol
LogP32.66
Rot. Bonds18

About anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate

anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate (PubChem CID 158649996) has the molecular formula C113H144O10 and a molecular weight of 1662.38 g/mol. Its IUPAC name is anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate.

Molecular Properties

Compound Nameanthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate
PubChem CID158649996
Molecular FormulaC113H144O10
Molecular Weight1662.38 g/mol
Exact Mass1661.08
IUPAC Nameanthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate
SMILESCC.CC.CC.CC.CC.CC.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OCc1ccc2ccccc2c1.CCC(C)(C)C(=O)Oc1c2ccccc2cc2ccccc12.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H20O2.C18H20O2.C17H20O2.C17H18O2.C15H16O2.C14H14.6C2H6/c1-4-20(2,3)19(21)22-18-16-11-7-5-9-14(16)13-15-10-6-8-12-17(15)18;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-17(2,3)16(18)19-12-13-9-10-14-7-5-6-8-15(14)11-13;1-3-13(2)17(18)19-16-11-9-15(10-12-16)14-7-5-4-6-8-14;1-3-11(2)15(16)17-14-9-8-12-6-4-5-7-13(12)10-14;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;6*1-2/h5-13H,4H2,1-3H3;5-13H,4H2,1-3H3;5-11H,4,12H2,1-3H3;4-13H,3H2,1-2H3;4-11H,3H2,1-2H3;3-10H,1-2H3;6*1-2H3
InChIKeyIBKVSPORHXGEQR-UHFFFAOYSA-N
XLogP32.66
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001662.38
LogP ≤ 532.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2-methylbutanoate;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 160736408
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)
CID 159039776
[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium
CID 159175649
butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate
CID 158585618
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;2-(5-hydroxynaphthalen-1-yl)ethyl 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl)methyl 2,2-dimethylbutanoate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-dimethylbutanoate
CID 165005117
[6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate
CID 123142257
benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 163916374
4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
CID 161354914
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
4-butan-2-ylphenol;3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 159926891

Frequently Asked Questions

What is the IUPAC name of anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate?
The IUPAC name of anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate (CID 158649996) is anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate.
What is the SMILES notation for anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate?
The canonical SMILES for anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate is CC.CC.CC.CC.CC.CC.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OCc1ccc2ccccc2c1.CCC(C)(C)C(=O)Oc1c2ccccc2cc2ccccc12.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate?
The InChIKey is IBKVSPORHXGEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2.C18H20O2.C17H20O2.C17H18O2.C15H16O2.C14H14.6C2H6/c1-4-20(2,3)19(21)22-18-16-11-7-5-9-14(16)13-15-10-6-8-12-17(15)18;1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-17(2,3)16(18)19-12-13-9-10-14-7-5-6-8-15(14)11-13;1-3-13(2)17(18)19-16-11-9-15(10-12-16)14-7-5-4-6-8-14;1-3-11(2)15(16)17-14-9-8-12-6-4-5-7-13(12)10-14;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;6*1-2/h5-13H,4H2,1-3H3;5-13H,4H2,1-3H3;5-11H,4,12H2,1-3H3;4-13H,3H2,1-2H3;4-11H,3H2,1-2H3;3-10H,1-2H3;6*1-2H3.
What are the key properties of anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate?
anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate has a molecular weight of 1662.38 g/mol, XLogP of 32.66, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethane;naphthalen-2-yl 2-methylbutanoate;naphthalen-2-ylmethyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;(4-phenylphenyl) 2-methylbutanoate is sourced from PubChem (CID 158649996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).