2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid

C25H40O4 — CID 22468078

IUPAC2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid
SMILESCC1CCC(C(C)C)C(C(=C=C(C(=O)O)C2CC(C)CCC2C(C)C)C(=O)O)C1
InChIInChI=1S/C25H40O4/c1-14(2)18-9-7-16(5)11-20(18)22(24(26)27)13-23(25(28)29)21-12-17(6)8-10-19(21)15(3)4/h14-21H,7-12H2,1-6H3,(H,26,27)(H,28,29)
InChIKeyALUSTEYVOVYCOJ-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.02
Rot. Bonds6

About 2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid

2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid (PubChem CID 22468078) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid.

Molecular Properties

Compound Name2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid
PubChem CID22468078
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid
SMILESCC1CCC(C(C)C)C(C(=C=C(C(=O)O)C2CC(C)CCC2C(C)C)C(=O)O)C1
InChIInChI=1S/C25H40O4/c1-14(2)18-9-7-16(5)11-20(18)22(24(26)27)13-23(25(28)29)21-12-17(6)8-10-19(21)15(3)4/h14-21H,7-12H2,1-6H3,(H,26,27)(H,28,29)
InChIKeyALUSTEYVOVYCOJ-UHFFFAOYSA-N
XLogP6.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid with MolForge

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Related Compounds

5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
5-methyl-N-oxo-2-propan-2-ylcyclohexane-1-carboxamide
CID 87694717
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084
4-methyl-2-[3-(5-methyl-2-propan-2-ylcyclohexyl)buta-1,3-dien-2-yl]-1-propan-2-ylcyclohexane
CID 54004505
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
5-methyl-N'-phenyl-2-propan-2-ylcyclohexane-1-carbohydrazide
CID 175475904
(5-methyl-2-propan-2-ylcyclohexyl)-piperidin-1-ylmethanone
CID 70597655
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695
methyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 66779130

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid?
The IUPAC name of 2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid (CID 22468078) is 2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid.
What is the SMILES notation for 2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid?
The canonical SMILES for 2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid is CC1CCC(C(C)C)C(C(=C=C(C(=O)O)C2CC(C)CCC2C(C)C)C(=O)O)C1.
What is the InChIKey of 2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid?
The InChIKey is ALUSTEYVOVYCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-14(2)18-9-7-16(5)11-20(18)22(24(26)27)13-23(25(28)29)21-12-17(6)8-10-19(21)15(3)4/h14-21H,7-12H2,1-6H3,(H,26,27)(H,28,29).
What are the key properties of 2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid?
2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid has a molecular weight of 404.59 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid is sourced from PubChem (CID 22468078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).