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

C31H50O2 — CID 72992013

IUPAC[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] undecanoate
SMILESCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C31H50O2/c1-7-8-9-10-11-12-13-14-20-30(32)33-25-23-27(3)18-15-17-26(2)21-22-29-28(4)19-16-24-31(29,5)6/h15,17-18,21-23H,7-14,16,19-20,24-25H2,1-6H3
InChIKeyZACPQYFSBRKTIZ-UHFFFAOYSA-N
MW454.74 g/mol
LogP9.59
Rot. Bonds15

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

[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] undecanoate (PubChem CID 72992013) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] undecanoate.

Molecular Properties

Compound Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] undecanoate
PubChem CID72992013
Molecular FormulaC31H50O2
Molecular Weight454.74 g/mol
Exact Mass454.38
IUPAC Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] undecanoate
SMILESCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C31H50O2/c1-7-8-9-10-11-12-13-14-20-30(32)33-25-23-27(3)18-15-17-26(2)21-22-29-28(4)19-16-24-31(29,5)6/h15,17-18,21-23H,7-14,16,19-20,24-25H2,1-6H3
InChIKeyZACPQYFSBRKTIZ-UHFFFAOYSA-N
XLogP9.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 59.59
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] undecanoate?
The IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] undecanoate (CID 72992013) is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] undecanoate.
What is the SMILES notation for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] undecanoate?
The canonical SMILES for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] undecanoate is CCCCCCCCCCC(=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] undecanoate?
The InChIKey is ZACPQYFSBRKTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O2/c1-7-8-9-10-11-12-13-14-20-30(32)33-25-23-27(3)18-15-17-26(2)21-22-29-28(4)19-16-24-31(29,5)6/h15,17-18,21-23H,7-14,16,19-20,24-25H2,1-6H3.
What are the key properties of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] undecanoate?
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] undecanoate has a molecular weight of 454.74 g/mol, XLogP of 9.59, 15 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] undecanoate is sourced from PubChem (CID 72992013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).