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

C31H54O2 — CID 72773164

IUPAC[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C31H54O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30(32)33-26-24-27(2)22-23-29-28(3)20-19-25-31(29,4)5/h22-24H,6-21,25-26H2,1-5H3
InChIKeyIHPOYULOOSVOMP-UHFFFAOYSA-N
MW458.77 g/mol
LogP10.04
Rot. Bonds18

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

[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate (PubChem CID 72773164) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate.

Molecular Properties

Compound Name[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate
PubChem CID72773164
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C31H54O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30(32)33-26-24-27(2)22-23-29-28(3)20-19-25-31(29,4)5/h22-24H,6-21,25-26H2,1-5H3
InChIKeyIHPOYULOOSVOMP-UHFFFAOYSA-N
XLogP10.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] tetradecanoate
CID 10051544
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate
CID 11678860
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexanoate
CID 5352716
[(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate
CID 20839442
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (8Z,11Z)-octadeca-8,11-dienoate
CID 102425699
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (15Z,18Z)-hexacosa-15,18-dienoate
CID 165305781
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 165296204
sodium 6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-6-oxohexanoate
CID 102244750
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate
CID 73097224
[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate
CID 102027555
[(2E,4E,6Z,8E)-9-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenyl] octadecanoate
CID 71752040
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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate?
The IUPAC name of [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate (CID 72773164) is [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate.
What is the SMILES notation for [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate?
The canonical SMILES for [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate is CCCCCCCCCCCCCCCC(=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] hexadecanoate?
The InChIKey is IHPOYULOOSVOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-30(32)33-26-24-27(2)22-23-29-28(3)20-19-25-31(29,4)5/h22-24H,6-21,25-26H2,1-5H3.
What are the key properties of [3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate?
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate has a molecular weight of 458.77 g/mol, XLogP of 10.04, 18 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] hexadecanoate is sourced from PubChem (CID 72773164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).