(2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid

C28H38O4 — CID 10606660

IUPAC(2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
SMILESCC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O)C(=O)O
InChIInChI=1S/C28H38O4/c1-19(2)10-7-14-24(28(31)32)15-9-13-20(3)11-8-12-21(4)16-17-25-18-26(29)22(5)23(6)27(25)30/h10-11,15-16,18H,7-9,12-14,17H2,1-6H3,(H,31,32)/b20-11+,21-16+,24-15-
InChIKeyLFQUGWZUSHDCOE-XKACVPJNSA-N
MW438.61 g/mol
LogP7.00
Rot. Bonds12

About (2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid

(2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid (PubChem CID 10606660) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid.

Molecular Properties

Compound Name(2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
PubChem CID10606660
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name(2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
SMILESCC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O)C(=O)O
InChIInChI=1S/C28H38O4/c1-19(2)10-7-14-24(28(31)32)15-9-13-20(3)11-8-12-21(4)16-17-25-18-26(29)22(5)23(6)27(25)30/h10-11,15-16,18H,7-9,12-14,17H2,1-6H3,(H,31,32)/b20-11+,21-16+,24-15-
InChIKeyLFQUGWZUSHDCOE-XKACVPJNSA-N
XLogP7.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid with MolForge

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Related Compounds

2-propyl-2-pentenoic acid, (E)-
CID 6437068
(2Z,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
CID 9802458
2-Propyl-2-pentenoic acid
CID 104893
schizostatin E
CID 9862523
2-Ethyl-2-hexenoic acid
CID 54127227
Sargaquinoic acid
CID 101145056
(E,E,E)-7-carboxy-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol
CID 12084974
2-Propylpent-2-enoic acid
CID 6439659
(Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid
CID 10315594
methyl (2Z,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate
CID 25111117
Menzoquinone
CID 11418850
(2E)-2-propylidenehexanoic acid
CID 15445734

Frequently Asked Questions

What is the IUPAC name of (2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
The IUPAC name of (2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid (CID 10606660) is (2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid.
What is the SMILES notation for (2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
The canonical SMILES for (2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid is CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O)C(=O)O.
What is the InChIKey of (2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
The InChIKey is LFQUGWZUSHDCOE-XKACVPJNSA-N. The full InChI is InChI=1S/C28H38O4/c1-19(2)10-7-14-24(28(31)32)15-9-13-20(3)11-8-12-21(4)16-17-25-18-26(29)22(5)23(6)27(25)30/h10-11,15-16,18H,7-9,12-14,17H2,1-6H3,(H,31,32)/b20-11+,21-16+,24-15-.
What are the key properties of (2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
(2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid has a molecular weight of 438.61 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E,10E)-12-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid is sourced from PubChem (CID 10606660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).