[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate

C17H26O2 — CID 73097224

IUPAC[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate
SMILESCC(=O)OCC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C17H26O2/c1-13(10-12-19-15(3)18)8-9-16-14(2)7-6-11-17(16,4)5/h8-10H,6-7,11-12H2,1-5H3
InChIKeyHSKLNRJFWBXQNW-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.58
Rot. Bonds4

About [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate

[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate (PubChem CID 73097224) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate.

Molecular Properties

Compound Name[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate
PubChem CID73097224
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate
SMILESCC(=O)OCC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C17H26O2/c1-13(10-12-19-15(3)18)8-9-16-14(2)7-6-11-17(16,4)5/h8-10H,6-7,11-12H2,1-5H3
InChIKeyHSKLNRJFWBXQNW-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 10331613
[(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
CID 14033761
[(2Z,4E,6S,7R,8E)-6-bromo-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
CID 11112339
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate
CID 72773164
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
4-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-4-oxobutanoic acid
CID 23288992
4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid
CID 87233906
4-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 54518127
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexanoate
CID 5352716

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate?
The IUPAC name of [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate (CID 73097224) is [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate.
What is the SMILES notation for [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate?
The canonical SMILES for [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate is CC(=O)OCC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate?
The InChIKey is HSKLNRJFWBXQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-13(10-12-19-15(3)18)8-9-16-14(2)7-6-11-17(16,4)5/h8-10H,6-7,11-12H2,1-5H3.
What are the key properties of [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate?
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate is sourced from PubChem (CID 73097224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).