7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid

C27H46O2 — CID 158756383

IUPAC7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid
SMILESCc1ccc(C)c(CCCCCC(C)(C)C(=O)O)c1CCCCCCC(C)(C)C
InChIInChI=1S/C27H46O2/c1-21-17-18-22(2)24(16-12-10-14-20-27(6,7)25(28)29)23(21)15-11-8-9-13-19-26(3,4)5/h17-18H,8-16,19-20H2,1-7H3,(H,28,29)
InChIKeyVCSHEPVDWHPYIL-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.06
Rot. Bonds13

About 7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid

7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid (PubChem CID 158756383) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid
PubChem CID158756383
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid
SMILESCc1ccc(C)c(CCCCCC(C)(C)C(=O)O)c1CCCCCCC(C)(C)C
InChIInChI=1S/C27H46O2/c1-21-17-18-22(2)24(16-12-10-14-20-27(6,7)25(28)29)23(21)15-11-8-9-13-19-26(3,4)5/h17-18H,8-16,19-20H2,1-7H3,(H,28,29)
InChIKeyVCSHEPVDWHPYIL-UHFFFAOYSA-N
XLogP8.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid (CID 158756383) is 7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid is Cc1ccc(C)c(CCCCCC(C)(C)C(=O)O)c1CCCCCCC(C)(C)C.
What is the InChIKey of 7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid?
The InChIKey is VCSHEPVDWHPYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-21-17-18-22(2)24(16-12-10-14-20-27(6,7)25(28)29)23(21)15-11-8-9-13-19-26(3,4)5/h17-18H,8-16,19-20H2,1-7H3,(H,28,29).
What are the key properties of 7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid?
7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid has a molecular weight of 402.66 g/mol, XLogP of 8.06, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 158756383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).