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

C23H38O4 — CID 18658324

IUPAC(4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCCCCC)CC2)CC1
InChIInChI=1S/C23H38O4/c1-3-5-6-7-9-18-10-14-21(15-11-18)27-23(25)19-12-16-20(17-13-19)26-22(24)8-4-2/h4,8,18-21H,3,5-7,9-17H2,1-2H3/b8-4+
InChIKeyBHVHCHBUHHLSKY-XBXARRHUSA-N
MW378.55 g/mol
LogP5.74
Rot. Bonds9

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

(4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (PubChem CID 18658324) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
PubChem CID18658324
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCCCCC)CC2)CC1
InChIInChI=1S/C23H38O4/c1-3-5-6-7-9-18-10-14-21(15-11-18)27-23(25)19-12-16-20(17-13-19)26-22(24)8-4-2/h4,8,18-21H,3,5-7,9-17H2,1-2H3/b8-4+
InChIKeyBHVHCHBUHHLSKY-XBXARRHUSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.74
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The IUPAC name of (4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (CID 18658324) is (4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for (4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is C/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCCCCC)CC2)CC1.
What is the InChIKey of (4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The InChIKey is BHVHCHBUHHLSKY-XBXARRHUSA-N. The full InChI is InChI=1S/C23H38O4/c1-3-5-6-7-9-18-10-14-21(15-11-18)27-23(25)19-12-16-20(17-13-19)26-22(24)8-4-2/h4,8,18-21H,3,5-7,9-17H2,1-2H3/b8-4+.
What are the key properties of (4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
(4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate has a molecular weight of 378.55 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 18658324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).