(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol

C16H28O3 — CID 10890886

IUPAC(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol
SMILESCOC(CC(O)/C=C/C1=C(C)CCCC1(C)C)OC
InChIInChI=1S/C16H28O3/c1-12-7-6-10-16(2,3)14(12)9-8-13(17)11-15(18-4)19-5/h8-9,13,15,17H,6-7,10-11H2,1-5H3/b9-8+
InChIKeyLAFXUGRVQQKFKD-CMDGGOBGSA-N
MW268.40 g/mol
LogP3.44
Rot. Bonds6

About (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol

(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol (PubChem CID 10890886) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol
PubChem CID10890886
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol
SMILESCOC(CC(O)/C=C/C1=C(C)CCCC1(C)C)OC
InChIInChI=1S/C16H28O3/c1-12-7-6-10-16(2,3)14(12)9-8-13(17)11-15(18-4)19-5/h8-9,13,15,17H,6-7,10-11H2,1-5H3/b9-8+
InChIKeyLAFXUGRVQQKFKD-CMDGGOBGSA-N
XLogP3.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol?
The IUPAC name of (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol (CID 10890886) is (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol.
What is the SMILES notation for (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol?
The canonical SMILES for (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol is COC(CC(O)/C=C/C1=C(C)CCCC1(C)C)OC.
What is the InChIKey of (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol?
The InChIKey is LAFXUGRVQQKFKD-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H28O3/c1-12-7-6-10-16(2,3)14(12)9-8-13(17)11-15(18-4)19-5/h8-9,13,15,17H,6-7,10-11H2,1-5H3/b9-8+.
What are the key properties of (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol?
(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol has a molecular weight of 268.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-ol is sourced from PubChem (CID 10890886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).