(1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid

C25H38O2 — CID 163190292

IUPAC(1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid
SMILESCC(C)=CC/C=C(\C)[C@@H]1C/C=C(/C(=O)O)CC/C=C(\C)CC/C=C(\C)CC1
InChIInChI=1S/C25H38O2/c1-19(2)9-6-13-22(5)23-16-15-21(4)11-7-10-20(3)12-8-14-24(18-17-23)25(26)27/h9,11-13,18,23H,6-8,10,14-17H2,1-5H3,(H,26,27)/b20-12+,21-11+,22-13+,24-18+/t23-/m0/s1
InChIKeyMQBDHUKRLXQNQC-CDOLUWMCSA-N
MW370.58 g/mol
LogP7.55
Rot. Bonds4

About (1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid

(1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid (PubChem CID 163190292) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid.

Molecular Properties

Compound Name(1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid
PubChem CID163190292
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name(1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid
SMILESCC(C)=CC/C=C(\C)[C@@H]1C/C=C(/C(=O)O)CC/C=C(\C)CC/C=C(\C)CC1
InChIInChI=1S/C25H38O2/c1-19(2)9-6-13-22(5)23-16-15-21(4)11-7-10-20(3)12-8-14-24(18-17-23)25(26)27/h9,11-13,18,23H,6-8,10,14-17H2,1-5H3,(H,26,27)/b20-12+,21-11+,22-13+,24-18+/t23-/m0/s1
InChIKeyMQBDHUKRLXQNQC-CDOLUWMCSA-N
XLogP7.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid?
The IUPAC name of (1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid (CID 163190292) is (1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid.
What is the SMILES notation for (1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid?
The canonical SMILES for (1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid is CC(C)=CC/C=C(\C)[C@@H]1C/C=C(/C(=O)O)CC/C=C(\C)CC/C=C(\C)CC1.
What is the InChIKey of (1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid?
The InChIKey is MQBDHUKRLXQNQC-CDOLUWMCSA-N. The full InChI is InChI=1S/C25H38O2/c1-19(2)9-6-13-22(5)23-16-15-21(4)11-7-10-20(3)12-8-14-24(18-17-23)25(26)27/h9,11-13,18,23H,6-8,10,14-17H2,1-5H3,(H,26,27)/b20-12+,21-11+,22-13+,24-18+/t23-/m0/s1.
What are the key properties of (1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid?
(1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid has a molecular weight of 370.58 g/mol, XLogP of 7.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4S,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylic acid is sourced from PubChem (CID 163190292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).