(2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid

C28H42O3 — CID 142051699

IUPAC(2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCCCCOC1=C(C(C)C)C=C(C(C)C)C(C)C1C1=C(/C=C/C(C)=C/C(=O)O)CCC1
InChIInChI=1S/C28H42O3/c1-8-9-15-31-28-25(19(4)5)17-24(18(2)3)21(7)27(28)23-12-10-11-22(23)14-13-20(6)16-26(29)30/h13-14,16-19,21,27H,8-12,15H2,1-7H3,(H,29,30)/b14-13+,20-16+
InChIKeyDWNZEMHOLGWACF-ZWWNTAHPSA-N
MW426.64 g/mol
LogP7.63
Rot. Bonds10

About (2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 142051699) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is (2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID142051699
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name(2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCCCCOC1=C(C(C)C)C=C(C(C)C)C(C)C1C1=C(/C=C/C(C)=C/C(=O)O)CCC1
InChIInChI=1S/C28H42O3/c1-8-9-15-31-28-25(19(4)5)17-24(18(2)3)21(7)27(28)23-12-10-11-22(23)14-13-20(6)16-26(29)30/h13-14,16-19,21,27H,8-12,15H2,1-7H3,(H,29,30)/b14-13+,20-16+
InChIKeyDWNZEMHOLGWACF-ZWWNTAHPSA-N
XLogP7.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

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Fiscpropionate C
CID 155531913
Pyrenulic acid A
CID 90644856
(2E,4Z)-6-acetyloxy-5-[(1S,2R,5S,6R)-3-(acetyloxymethyl)-2-[(E)-2-carboxyethenyl]-5,6-diheptylcyclohex-3-en-1-yl]hexa-2,4-dienoic acid
CID 156010999
(2E,4Z)-6-acetyloxy-5-[(1R,2R,5S,6S)-3-(acetyloxymethyl)-2-[(E)-2-carboxyethenyl]-5,6-diheptylcyclohex-3-en-1-yl]hexa-2,4-dienoic acid
CID 156015033
4-Hydroxy-6-(11-methylheptadecyl)-pyran-2-one
CID 91825619
7-Methoxy-9-methylhexadeca-2,4-dienoic acid
CID 73721071
7-[2-(3-Butan-2-yl-2-methyloxiran-2-yl)-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid
CID 163065927
(2Z,4E)-11-Methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid
CID 6437015
(Z,5R)-7-[(2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyhept-2-enoic acid
CID 129858552
11-Methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid
CID 4111

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid (CID 142051699) is (2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid is CCCCOC1=C(C(C)C)C=C(C(C)C)C(C)C1C1=C(/C=C/C(C)=C/C(=O)O)CCC1.
What is the InChIKey of (2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is DWNZEMHOLGWACF-ZWWNTAHPSA-N. The full InChI is InChI=1S/C28H42O3/c1-8-9-15-31-28-25(19(4)5)17-24(18(2)3)21(7)27(28)23-12-10-11-22(23)14-13-20(6)16-26(29)30/h13-14,16-19,21,27H,8-12,15H2,1-7H3,(H,29,30)/b14-13+,20-16+.
What are the key properties of (2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 426.64 g/mol, XLogP of 7.63, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 142051699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).