(1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid

C20H30O2 — CID 102066452

IUPAC(1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid
SMILESC/C1=C\C=C(\C(C)C)CC/C(C)=C/CC/C(C(=O)O)=C/CC1
InChIInChI=1S/C20H30O2/c1-15(2)18-13-11-16(3)7-5-9-19(20(21)22)10-6-8-17(4)12-14-18/h7,10,12,14-15H,5-6,8-9,11,13H2,1-4H3,(H,21,22)/b16-7+,17-12+,18-14+,19-10-
InChIKeyWPJBQAROQHYNMO-LFFOPEAISA-N
MW302.46 g/mol
LogP5.83
Rot. Bonds2

About (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid

(1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid (PubChem CID 102066452) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid.

Molecular Properties

Compound Name(1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid
PubChem CID102066452
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid
SMILESC/C1=C\C=C(\C(C)C)CC/C(C)=C/CC/C(C(=O)O)=C/CC1
InChIInChI=1S/C20H30O2/c1-15(2)18-13-11-16(3)7-5-9-19(20(21)22)10-6-8-17(4)12-14-18/h7,10,12,14-15H,5-6,8-9,11,13H2,1-4H3,(H,21,22)/b16-7+,17-12+,18-14+,19-10-
InChIKeyWPJBQAROQHYNMO-LFFOPEAISA-N
XLogP5.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid?
The IUPAC name of (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid (CID 102066452) is (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid.
What is the SMILES notation for (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid?
The canonical SMILES for (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid is C/C1=C\C=C(\C(C)C)CC/C(C)=C/CC/C(C(=O)O)=C/CC1.
What is the InChIKey of (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid?
The InChIKey is WPJBQAROQHYNMO-LFFOPEAISA-N. The full InChI is InChI=1S/C20H30O2/c1-15(2)18-13-11-16(3)7-5-9-19(20(21)22)10-6-8-17(4)12-14-18/h7,10,12,14-15H,5-6,8-9,11,13H2,1-4H3,(H,21,22)/b16-7+,17-12+,18-14+,19-10-.
What are the key properties of (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid?
(1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid has a molecular weight of 302.46 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5E,7E,11E)-5,11-dimethyl-8-propan-2-ylcyclotetradeca-1,5,7,11-tetraene-1-carboxylic acid is sourced from PubChem (CID 102066452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).