2,3-bis(1-cyclohexylethyl)but-2-enedioic acid

C20H32O4 — CID 67547723

IUPAC2,3-bis(1-cyclohexylethyl)but-2-enedioic acid
SMILESCC(C(C(=O)O)=C(C(=O)O)C(C)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H32O4/c1-13(15-9-5-3-6-10-15)17(19(21)22)18(20(23)24)14(2)16-11-7-4-8-12-16/h13-16H,3-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyJCLIRJHAUYYALQ-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.89
Rot. Bonds6

About 2,3-bis(1-cyclohexylethyl)but-2-enedioic acid

2,3-bis(1-cyclohexylethyl)but-2-enedioic acid (PubChem CID 67547723) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2,3-bis(1-cyclohexylethyl)but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis(1-cyclohexylethyl)but-2-enedioic acid
PubChem CID67547723
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2,3-bis(1-cyclohexylethyl)but-2-enedioic acid
SMILESCC(C(C(=O)O)=C(C(=O)O)C(C)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H32O4/c1-13(15-9-5-3-6-10-15)17(19(21)22)18(20(23)24)14(2)16-11-7-4-8-12-16/h13-16H,3-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyJCLIRJHAUYYALQ-UHFFFAOYSA-N
XLogP4.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-2-oxobutanoic acid
CID 13391916
2-cyclohexyl-4-methylpentan-3-one
CID 14086898
2-cyclohexylpropanoyl chloride
CID 3016042
2-cyclohexylpropanoyl 2-cyclohexylpropanoate
CID 88630041
2-cyclopentylpropanoyl chloride
CID 18426767
lithium;2-cyclohexylpropanamide;hydride
CID 173193796
2-cyclohexylpropanoic acid;(2S)-2,3,3-trimethylbutanoic acid
CID 91274139
2-cyclohexyl-N-methylpropanamide;ethane
CID 143855673
2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
2,4-dicyclohexylpentan-3-ylidenezirconium(2+)
CID 23078765
2-cyclohexyl-N-methylpropanehydrazide
CID 116845848
tert-butyl 2-cyclopentylpropanoate
CID 142496420

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1-cyclohexylethyl)but-2-enedioic acid?
The IUPAC name of 2,3-bis(1-cyclohexylethyl)but-2-enedioic acid (CID 67547723) is 2,3-bis(1-cyclohexylethyl)but-2-enedioic acid.
What is the SMILES notation for 2,3-bis(1-cyclohexylethyl)but-2-enedioic acid?
The canonical SMILES for 2,3-bis(1-cyclohexylethyl)but-2-enedioic acid is CC(C(C(=O)O)=C(C(=O)O)C(C)C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2,3-bis(1-cyclohexylethyl)but-2-enedioic acid?
The InChIKey is JCLIRJHAUYYALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(15-9-5-3-6-10-15)17(19(21)22)18(20(23)24)14(2)16-11-7-4-8-12-16/h13-16H,3-12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2,3-bis(1-cyclohexylethyl)but-2-enedioic acid?
2,3-bis(1-cyclohexylethyl)but-2-enedioic acid has a molecular weight of 336.47 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1-cyclohexylethyl)but-2-enedioic acid is sourced from PubChem (CID 67547723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).