3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol

C23H38O2 — CID 170103778

IUPAC3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
SMILESCC(C)(C)CCCCCc1cc(CCCCC2(C)CC2)cc(O)c1O
InChIInChI=1S/C23H38O2/c1-22(2,3)12-8-5-6-11-19-16-18(17-20(24)21(19)25)10-7-9-13-23(4)14-15-23/h16-17,24-25H,5-15H2,1-4H3
InChIKeyKCVPITQTZAEIBL-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.76
Rot. Bonds10

About 3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol

3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol (PubChem CID 170103778) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
PubChem CID170103778
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
SMILESCC(C)(C)CCCCCc1cc(CCCCC2(C)CC2)cc(O)c1O
InChIInChI=1S/C23H38O2/c1-22(2,3)12-8-5-6-11-19-16-18(17-20(24)21(19)25)10-7-9-13-23(4)14-15-23/h16-17,24-25H,5-15H2,1-4H3
InChIKeyKCVPITQTZAEIBL-UHFFFAOYSA-N
XLogP6.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol?
The IUPAC name of 3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol (CID 170103778) is 3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol.
What is the SMILES notation for 3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol?
The canonical SMILES for 3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol is CC(C)(C)CCCCCc1cc(CCCCC2(C)CC2)cc(O)c1O.
What is the InChIKey of 3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol?
The InChIKey is KCVPITQTZAEIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-22(2,3)12-8-5-6-11-19-16-18(17-20(24)21(19)25)10-7-9-13-23(4)14-15-23/h16-17,24-25H,5-15H2,1-4H3.
What are the key properties of 3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol?
3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol has a molecular weight of 346.56 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol is sourced from PubChem (CID 170103778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).