3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol

C28H44O2 — CID 162924785

IUPAC3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol
SMILESCCCCCC(CO)c1cc(O)cc(CC2CCCC(C3(C)C=CCC(C)C3)C2)c1
InChIInChI=1S/C28H44O2/c1-4-5-6-11-24(20-29)25-15-23(17-27(30)18-25)14-22-10-7-12-26(16-22)28(3)13-8-9-21(2)19-28/h8,13,15,17-18,21-22,24,26,29-30H,4-7,9-12,14,16,19-20H2,1-3H3
InChIKeyKRNHLAGJQXRKBU-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.39
Rot. Bonds9

About 3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol

3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol (PubChem CID 162924785) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol.

Molecular Properties

Compound Name3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol
PubChem CID162924785
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol
SMILESCCCCCC(CO)c1cc(O)cc(CC2CCCC(C3(C)C=CCC(C)C3)C2)c1
InChIInChI=1S/C28H44O2/c1-4-5-6-11-24(20-29)25-15-23(17-27(30)18-25)14-22-10-7-12-26(16-22)28(3)13-8-9-21(2)19-28/h8,13,15,17-18,21-22,24,26,29-30H,4-7,9-12,14,16,19-20H2,1-3H3
InChIKeyKRNHLAGJQXRKBU-UHFFFAOYSA-N
XLogP7.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol?
The IUPAC name of 3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol (CID 162924785) is 3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol.
What is the SMILES notation for 3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol?
The canonical SMILES for 3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol is CCCCCC(CO)c1cc(O)cc(CC2CCCC(C3(C)C=CCC(C)C3)C2)c1.
What is the InChIKey of 3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol?
The InChIKey is KRNHLAGJQXRKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-4-5-6-11-24(20-29)25-15-23(17-27(30)18-25)14-22-10-7-12-26(16-22)28(3)13-8-9-21(2)19-28/h8,13,15,17-18,21-22,24,26,29-30H,4-7,9-12,14,16,19-20H2,1-3H3.
What are the key properties of 3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol?
3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol has a molecular weight of 412.66 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,5-dimethylcyclohex-2-en-1-yl)cyclohexyl]methyl]-5-(1-hydroxyheptan-2-yl)phenol is sourced from PubChem (CID 162924785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).