dibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate

C22H38O4 — CID 21018198

IUPACdibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate
SMILESCCCCOC(=O)/C(=C(\C(=O)OCCCC)C1CCCCC1)C(C)CC
InChIInChI=1S/C22H38O4/c1-5-8-15-25-21(23)19(17(4)7-3)20(18-13-11-10-12-14-18)22(24)26-16-9-6-2/h17-18H,5-16H2,1-4H3/b20-19-
InChIKeyQOCRYVQHSSGJHZ-VXPUYCOJSA-N
MW366.54 g/mol
LogP5.60
Rot. Bonds11

About dibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate

dibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate (PubChem CID 21018198) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is dibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate
PubChem CID21018198
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Namedibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate
SMILESCCCCOC(=O)/C(=C(\C(=O)OCCCC)C1CCCCC1)C(C)CC
InChIInChI=1S/C22H38O4/c1-5-8-15-25-21(23)19(17(4)7-3)20(18-13-11-10-12-14-18)22(24)26-16-9-6-2/h17-18H,5-16H2,1-4H3/b20-19-
InChIKeyQOCRYVQHSSGJHZ-VXPUYCOJSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.60
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-butan-2-yl-3-cyclohexylbut-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-butan-2-yl-3-cyclohexylbut-2-enedioate?
The IUPAC name of dibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate (CID 21018198) is dibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate?
The canonical SMILES for dibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate is CCCCOC(=O)/C(=C(\C(=O)OCCCC)C1CCCCC1)C(C)CC.
What is the InChIKey of dibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate?
The InChIKey is QOCRYVQHSSGJHZ-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H38O4/c1-5-8-15-25-21(23)19(17(4)7-3)20(18-13-11-10-12-14-18)22(24)26-16-9-6-2/h17-18H,5-16H2,1-4H3/b20-19-.
What are the key properties of dibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate?
dibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate has a molecular weight of 366.54 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate is sourced from PubChem (CID 21018198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).