dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate

C24H40O4 — CID 22227567

IUPACdibutyl (Z)-2,3-dicyclohexylbut-2-enedioate
SMILESCCCCOC(=O)/C(=C(\C(=O)OCCCC)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H40O4/c1-3-5-17-27-23(25)21(19-13-9-7-10-14-19)22(20-15-11-8-12-16-20)24(26)28-18-6-4-2/h19-20H,3-18H2,1-2H3/b22-21-
InChIKeyXNPJNYBSKLALIF-DQRAZIAOSA-N
MW392.58 g/mol
LogP6.13
Rot. Bonds10

About dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate

dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate (PubChem CID 22227567) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2,3-dicyclohexylbut-2-enedioate
PubChem CID22227567
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Namedibutyl (Z)-2,3-dicyclohexylbut-2-enedioate
SMILESCCCCOC(=O)/C(=C(\C(=O)OCCCC)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H40O4/c1-3-5-17-27-23(25)21(19-13-9-7-10-14-19)22(20-15-11-8-12-16-20)24(26)28-18-6-4-2/h19-20H,3-18H2,1-2H3/b22-21-
InChIKeyXNPJNYBSKLALIF-DQRAZIAOSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate?
The IUPAC name of dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate (CID 22227567) is dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate?
The canonical SMILES for dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate is CCCCOC(=O)/C(=C(\C(=O)OCCCC)C1CCCCC1)C1CCCCC1.
What is the InChIKey of dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate?
The InChIKey is XNPJNYBSKLALIF-DQRAZIAOSA-N. The full InChI is InChI=1S/C24H40O4/c1-3-5-17-27-23(25)21(19-13-9-7-10-14-19)22(20-15-11-8-12-16-20)24(26)28-18-6-4-2/h19-20H,3-18H2,1-2H3/b22-21-.
What are the key properties of dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate?
dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate has a molecular weight of 392.58 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate is sourced from PubChem (CID 22227567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).