(Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid

C25H38O4 — CID 6451110

IUPAC(Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CC/C(=C/C(=O)O)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C25H38O4/c1-18(11-7-13-21(24(28)29)17-23(26)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17H,6-9,12-16H2,1-5H3,(H,26,27)(H,28,29)/b18-11+,19-10+,21-17-
InChIKeyUJEAOVLENYNVEU-SDMOIDSSSA-N
MW402.58 g/mol
LogP6.84
Rot. Bonds11

About (Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid

(Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid (PubChem CID 6451110) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid
PubChem CID6451110
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CC/C(=C/C(=O)O)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C25H38O4/c1-18(11-7-13-21(24(28)29)17-23(26)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17H,6-9,12-16H2,1-5H3,(H,26,27)(H,28,29)/b18-11+,19-10+,21-17-
InChIKeyUJEAOVLENYNVEU-SDMOIDSSSA-N
XLogP6.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid (CID 6451110) is (Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid is CC1=C(CC/C(C)=C/CC/C(C)=C/CC/C(=C/C(=O)O)C(=O)O)C(C)(C)CCC1.
What is the InChIKey of (Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid?
The InChIKey is UJEAOVLENYNVEU-SDMOIDSSSA-N. The full InChI is InChI=1S/C25H38O4/c1-18(11-7-13-21(24(28)29)17-23(26)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17H,6-9,12-16H2,1-5H3,(H,26,27)(H,28,29)/b18-11+,19-10+,21-17-.
What are the key properties of (Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid?
(Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid has a molecular weight of 402.58 g/mol, XLogP of 6.84, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]but-2-enedioic acid is sourced from PubChem (CID 6451110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).