3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid

C22H34O2 — CID 10496680

IUPAC3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid
SMILESC/C(=C\C=C\C(C)/C=C\CC(C)C)CCC1C=C(C(=O)O)CCC1
InChIInChI=1S/C22H34O2/c1-17(2)8-5-9-18(3)10-6-11-19(4)14-15-20-12-7-13-21(16-20)22(23)24/h5-6,9-11,16-18,20H,7-8,12-15H2,1-4H3,(H,23,24)/b9-5-,10-6+,19-11+
InChIKeyPOOTZJVXDGHNMQ-KFBGXEEASA-N
MW330.51 g/mol
LogP6.32
Rot. Bonds9

About 3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid

3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid (PubChem CID 10496680) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid
PubChem CID10496680
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid
SMILESC/C(=C\C=C\C(C)/C=C\CC(C)C)CCC1C=C(C(=O)O)CCC1
InChIInChI=1S/C22H34O2/c1-17(2)8-5-9-18(3)10-6-11-19(4)14-15-20-12-7-13-21(16-20)22(23)24/h5-6,9-11,16-18,20H,7-8,12-15H2,1-4H3,(H,23,24)/b9-5-,10-6+,19-11+
InChIKeyPOOTZJVXDGHNMQ-KFBGXEEASA-N
XLogP6.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid (CID 10496680) is 3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid is C/C(=C\C=C\C(C)/C=C\CC(C)C)CCC1C=C(C(=O)O)CCC1.
What is the InChIKey of 3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid?
The InChIKey is POOTZJVXDGHNMQ-KFBGXEEASA-N. The full InChI is InChI=1S/C22H34O2/c1-17(2)8-5-9-18(3)10-6-11-19(4)14-15-20-12-7-13-21(16-20)22(23)24/h5-6,9-11,16-18,20H,7-8,12-15H2,1-4H3,(H,23,24)/b9-5-,10-6+,19-11+.
What are the key properties of 3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid?
3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid has a molecular weight of 330.51 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E,8Z)-3,7,11-trimethyldodeca-3,5,8-trienyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 10496680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).