(4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate

C22H36O4 — CID 18658328

IUPAC(4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C22H36O4/c1-3-5-6-8-17-9-13-20(14-10-17)26-22(24)18-11-15-19(16-12-18)25-21(23)7-4-2/h4,7,17-20H,3,5-6,8-16H2,1-2H3/b7-4+
InChIKeyHBQXJYPPZWWUMK-QPJJXVBHSA-N
MW364.53 g/mol
LogP5.35
Rot. Bonds8

About (4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate

(4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (PubChem CID 18658328) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
PubChem CID18658328
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C22H36O4/c1-3-5-6-8-17-9-13-20(14-10-17)26-22(24)18-11-15-19(16-12-18)25-21(23)7-4-2/h4,7,17-20H,3,5-6,8-16H2,1-2H3/b7-4+
InChIKeyHBQXJYPPZWWUMK-QPJJXVBHSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.35
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 (4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-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-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The IUPAC name of (4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (CID 18658328) is (4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for (4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is C/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCCCC)CC2)CC1.
What is the InChIKey of (4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The InChIKey is HBQXJYPPZWWUMK-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-5-6-8-17-9-13-20(14-10-17)26-22(24)18-11-15-19(16-12-18)25-21(23)7-4-2/h4,7,17-20H,3,5-6,8-16H2,1-2H3/b7-4+.
What are the key properties of (4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
(4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate has a molecular weight of 364.53 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 18658328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).