[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate

C30H48O2 — CID 528805

IUPAC[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate
SMILESCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C30H48O2/c1-7-8-9-10-11-12-13-19-29(31)32-24-22-26(3)17-14-16-25(2)20-21-28-27(4)18-15-23-30(28,5)6/h14,16-17,20-22H,7-13,15,18-19,23-24H2,1-6H3
InChIKeyFAPCXJRRCFTZLR-UHFFFAOYSA-N
MW440.71 g/mol
LogP9.20
Rot. Bonds14

About [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate

[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate (PubChem CID 528805) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate.

Molecular Properties

Compound Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate
PubChem CID528805
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate
SMILESCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C30H48O2/c1-7-8-9-10-11-12-13-19-29(31)32-24-22-26(3)17-14-16-25(2)20-21-28-27(4)18-15-23-30(28,5)6/h14,16-17,20-22H,7-13,15,18-19,23-24H2,1-6H3
InChIKeyFAPCXJRRCFTZLR-UHFFFAOYSA-N
XLogP9.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 59.20
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'}

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Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate?
The IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate (CID 528805) is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate.
What is the SMILES notation for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate?
The canonical SMILES for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate is CCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate?
The InChIKey is FAPCXJRRCFTZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2/c1-7-8-9-10-11-12-13-19-29(31)32-24-22-26(3)17-14-16-25(2)20-21-28-27(4)18-15-23-30(28,5)6/h14,16-17,20-22H,7-13,15,18-19,23-24H2,1-6H3.
What are the key properties of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate?
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate has a molecular weight of 440.71 g/mol, XLogP of 9.20, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] decanoate is sourced from PubChem (CID 528805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).