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

C23H34O3 — CID 54133640

IUPAC[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxypropanoate
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCOC(=O)C(C)O
InChIInChI=1S/C23H34O3/c1-17(12-13-21-19(3)11-8-15-23(21,5)6)9-7-10-18(2)14-16-26-22(25)20(4)24/h7,9-10,12-14,20,24H,8,11,15-16H2,1-6H3
InChIKeyNWCRUQHRCQTZRM-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.44
Rot. Bonds7

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

[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxypropanoate (PubChem CID 54133640) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxypropanoate
PubChem CID54133640
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxypropanoate
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCOC(=O)C(C)O
InChIInChI=1S/C23H34O3/c1-17(12-13-21-19(3)11-8-15-23(21,5)6)9-7-10-18(2)14-16-26-22(25)20(4)24/h7,9-10,12-14,20,24H,8,11,15-16H2,1-6H3
InChIKeyNWCRUQHRCQTZRM-UHFFFAOYSA-N
XLogP5.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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] 2-hydroxypropanoate?
The IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxypropanoate (CID 54133640) is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxypropanoate.
What is the SMILES notation for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxypropanoate?
The canonical SMILES for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxypropanoate is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCOC(=O)C(C)O.
What is the InChIKey of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxypropanoate?
The InChIKey is NWCRUQHRCQTZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-17(12-13-21-19(3)11-8-15-23(21,5)6)9-7-10-18(2)14-16-26-22(25)20(4)24/h7,9-10,12-14,20,24H,8,11,15-16H2,1-6H3.
What are the key properties of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxypropanoate?
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxypropanoate has a molecular weight of 358.52 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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] 2-hydroxypropanoate is sourced from PubChem (CID 54133640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).