(4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate

C27H44O4 — CID 18658318

IUPAC(4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C2CCC(C(=O)OC3CCC(CCCC)CC3)CC2)CC1
InChIInChI=1S/C27H44O4/c1-3-5-7-20-8-16-25(17-9-20)31-27(29)23-12-10-21(11-13-23)22-14-18-24(19-15-22)30-26(28)6-4-2/h4,6,20-25H,3,5,7-19H2,1-2H3/b6-4+
InChIKeyPMUCLHZTURJZLK-GQCTYLIASA-N
MW432.65 g/mol
LogP6.76
Rot. Bonds8

About (4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate

(4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate (PubChem CID 18658318) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
PubChem CID18658318
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C2CCC(C(=O)OC3CCC(CCCC)CC3)CC2)CC1
InChIInChI=1S/C27H44O4/c1-3-5-7-20-8-16-25(17-9-20)31-27(29)23-12-10-21(11-13-23)22-14-18-24(19-15-22)30-26(28)6-4-2/h4,6,20-25H,3,5,7-19H2,1-2H3/b6-4+
InChIKeyPMUCLHZTURJZLK-GQCTYLIASA-N
XLogP6.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate 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 (4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate (CID 18658318) is (4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate is C/C=C/C(=O)OC1CCC(C2CCC(C(=O)OC3CCC(CCCC)CC3)CC2)CC1.
What is the InChIKey of (4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is PMUCLHZTURJZLK-GQCTYLIASA-N. The full InChI is InChI=1S/C27H44O4/c1-3-5-7-20-8-16-25(17-9-20)31-27(29)23-12-10-21(11-13-23)22-14-18-24(19-15-22)30-26(28)6-4-2/h4,6,20-25H,3,5,7-19H2,1-2H3/b6-4+.
What are the key properties of (4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
(4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 432.65 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18658318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).