(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid

C24H36O2 — CID 122192001

IUPAC(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
SMILESCC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(C(C)C)=C1CCC(C)C
InChIInChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+
InChIKeyFMJPOOLCNCUSEB-QBSSGBIUSA-N
MW356.55 g/mol
LogP7.02
Rot. Bonds8

About (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid

(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid (PubChem CID 122192001) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
PubChem CID122192001
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
SMILESCC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(C(C)C)=C1CCC(C)C
InChIInChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+
InChIKeyFMJPOOLCNCUSEB-QBSSGBIUSA-N
XLogP7.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid (CID 122192001) is (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid is CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(C(C)C)=C1CCC(C)C.
What is the InChIKey of (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid?
The InChIKey is FMJPOOLCNCUSEB-QBSSGBIUSA-N. The full InChI is InChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+.
What are the key properties of (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid?
(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid has a molecular weight of 356.55 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-ylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid is sourced from PubChem (CID 122192001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).