3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol

C27H52O2 — CID 59229158

IUPAC3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol
SMILESCCCCCCCCOC1C(CCC(C)CCCC(C)CC)=CC(O)C(C)C1C
InChIInChI=1S/C27H52O2/c1-7-9-10-11-12-13-19-29-27-24(6)23(5)26(28)20-25(27)18-17-22(4)16-14-15-21(3)8-2/h20-24,26-28H,7-19H2,1-6H3
InChIKeySHGNXEHWDLATLJ-UHFFFAOYSA-N
MW408.71 g/mol
LogP7.94
Rot. Bonds16

About 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol

3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol (PubChem CID 59229158) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol
PubChem CID59229158
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Name3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol
SMILESCCCCCCCCOC1C(CCC(C)CCCC(C)CC)=CC(O)C(C)C1C
InChIInChI=1S/C27H52O2/c1-7-9-10-11-12-13-19-29-27-24(6)23(5)26(28)20-25(27)18-17-22(4)16-14-15-21(3)8-2/h20-24,26-28H,7-19H2,1-6H3
InChIKeySHGNXEHWDLATLJ-UHFFFAOYSA-N
XLogP7.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 57.94
H-Bond Donors ≤ 51
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-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol?
The IUPAC name of 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol (CID 59229158) is 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol.
What is the SMILES notation for 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol?
The canonical SMILES for 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol is CCCCCCCCOC1C(CCC(C)CCCC(C)CC)=CC(O)C(C)C1C.
What is the InChIKey of 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol?
The InChIKey is SHGNXEHWDLATLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2/c1-7-9-10-11-12-13-19-29-27-24(6)23(5)26(28)20-25(27)18-17-22(4)16-14-15-21(3)8-2/h20-24,26-28H,7-19H2,1-6H3.
What are the key properties of 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol?
3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol has a molecular weight of 408.71 g/mol, XLogP of 7.94, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethylnonyl)-5,6-dimethyl-4-octoxycyclohex-2-en-1-ol is sourced from PubChem (CID 59229158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).