6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene

C45H56O4 — CID 91072802

IUPAC6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCc3ccccc32)cc1.CCC(C)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C21H26O2.C14H16O.C10H14O/c1-4-15(2)17-9-12-19(13-10-17)22-16(3)23-21-14-11-18-7-5-6-8-20(18)21;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-8(2)9-4-6-10(11)7-5-9/h5-10,12-13,15-16,21H,4,11,14H2,1-3H3;4-10,15H,3H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyPCWMUCZFRUTDTN-UHFFFAOYSA-N
MW660.94 g/mol
LogP12.59
Rot. Bonds10

About 6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene

6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene (PubChem CID 91072802) has the molecular formula C45H56O4 and a molecular weight of 660.94 g/mol. Its IUPAC name is 6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene
PubChem CID91072802
Molecular FormulaC45H56O4
Molecular Weight660.94 g/mol
Exact Mass660.42
IUPAC Name6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCc3ccccc32)cc1.CCC(C)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C21H26O2.C14H16O.C10H14O/c1-4-15(2)17-9-12-19(13-10-17)22-16(3)23-21-14-11-18-7-5-6-8-20(18)21;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-8(2)9-4-6-10(11)7-5-9/h5-10,12-13,15-16,21H,4,11,14H2,1-3H3;4-10,15H,3H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyPCWMUCZFRUTDTN-UHFFFAOYSA-N
XLogP12.59
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 512.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene
CID 162258185
butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol
CID 161227870
4-[1-(4-butan-2-ylphenoxy)ethoxy]oxane
CID 118423859
4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene
CID 118423862
1-butan-2-yl-4-[1-(4-propan-2-ylcyclohexyl)oxyethoxy]benzene
CID 58939680
6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene
CID 158055740
1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene
CID 162237214
2,3-dihydro-1H-inden-1-yl 2-methylbutanoate
CID 59254180
6-butan-2-ylnaphthalene-2,3-diol
CID 134463629
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-[4-(4-butan-2-ylphenoxy)phenyl]phenol
CID 131968930
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene
CID 158085246

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene?
The IUPAC name of 6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene (CID 91072802) is 6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene.
What is the SMILES notation for 6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene?
The canonical SMILES for 6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CCc3ccccc32)cc1.CCC(C)c1ccc2cc(O)ccc2c1.
What is the InChIKey of 6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene?
The InChIKey is PCWMUCZFRUTDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2.C14H16O.C10H14O/c1-4-15(2)17-9-12-19(13-10-17)22-16(3)23-21-14-11-18-7-5-6-8-20(18)21;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-8(2)9-4-6-10(11)7-5-9/h5-10,12-13,15-16,21H,4,11,14H2,1-3H3;4-10,15H,3H2,1-2H3;4-8,11H,3H2,1-2H3.
What are the key properties of 6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene?
6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene has a molecular weight of 660.94 g/mol, XLogP of 12.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene is sourced from PubChem (CID 91072802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).