anthracene;ethane;ethyl 2,2,3-trimethylbutanoate

C25H34O2 — CID 164954844

IUPACanthracene;ethane;ethyl 2,2,3-trimethylbutanoate
SMILESCC.CCOC(=O)C(C)(C)C(C)C.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C9H18O2.C2H6/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-6-11-8(10)9(4,5)7(2)3;1-2/h1-10H;7H,6H2,1-5H3;1-2H3
InChIKeyBAPQESVURRZKKP-UHFFFAOYSA-N
MW366.55 g/mol
LogP7.25
Rot. Bonds3

About anthracene;ethane;ethyl 2,2,3-trimethylbutanoate

anthracene;ethane;ethyl 2,2,3-trimethylbutanoate (PubChem CID 164954844) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is anthracene;ethane;ethyl 2,2,3-trimethylbutanoate.

Molecular Properties

Compound Nameanthracene;ethane;ethyl 2,2,3-trimethylbutanoate
PubChem CID164954844
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Nameanthracene;ethane;ethyl 2,2,3-trimethylbutanoate
SMILESCC.CCOC(=O)C(C)(C)C(C)C.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C9H18O2.C2H6/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-6-11-8(10)9(4,5)7(2)3;1-2/h1-10H;7H,6H2,1-5H3;1-2H3
InChIKeyBAPQESVURRZKKP-UHFFFAOYSA-N
XLogP7.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
anthracene;ethyl carbamate
CID 174381530
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ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-2-naphthalen-2-ylpropanoate
CID 70225025
(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium
CID 67615408
ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate
CID 79298470
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
CID 102464629
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62396996

Frequently Asked Questions

What is the IUPAC name of anthracene;ethane;ethyl 2,2,3-trimethylbutanoate?
The IUPAC name of anthracene;ethane;ethyl 2,2,3-trimethylbutanoate (CID 164954844) is anthracene;ethane;ethyl 2,2,3-trimethylbutanoate.
What is the SMILES notation for anthracene;ethane;ethyl 2,2,3-trimethylbutanoate?
The canonical SMILES for anthracene;ethane;ethyl 2,2,3-trimethylbutanoate is CC.CCOC(=O)C(C)(C)C(C)C.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;ethane;ethyl 2,2,3-trimethylbutanoate?
The InChIKey is BAPQESVURRZKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C9H18O2.C2H6/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-6-11-8(10)9(4,5)7(2)3;1-2/h1-10H;7H,6H2,1-5H3;1-2H3.
What are the key properties of anthracene;ethane;ethyl 2,2,3-trimethylbutanoate?
anthracene;ethane;ethyl 2,2,3-trimethylbutanoate has a molecular weight of 366.55 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;ethane;ethyl 2,2,3-trimethylbutanoate is sourced from PubChem (CID 164954844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).