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

C24H40O4 — CID 18658323

IUPAC(4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C24H40O4/c1-3-5-6-7-8-10-19-11-15-22(16-12-19)28-24(26)20-13-17-21(18-14-20)27-23(25)9-4-2/h4,9,19-22H,3,5-8,10-18H2,1-2H3/b9-4+
InChIKeyNGXYGBZWTZAAKN-RUDMXATFSA-N
MW392.58 g/mol
LogP6.13
Rot. Bonds10

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

(4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (PubChem CID 18658323) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
PubChem CID18658323
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C24H40O4/c1-3-5-6-7-8-10-19-11-15-22(16-12-19)28-24(26)20-13-17-21(18-14-20)27-23(25)9-4-2/h4,9,19-22H,3,5-8,10-18H2,1-2H3/b9-4+
InChIKeyNGXYGBZWTZAAKN-RUDMXATFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The IUPAC name of (4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (CID 18658323) is (4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for (4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is C/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCCCCCC)CC2)CC1.
What is the InChIKey of (4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The InChIKey is NGXYGBZWTZAAKN-RUDMXATFSA-N. The full InChI is InChI=1S/C24H40O4/c1-3-5-6-7-8-10-19-11-15-22(16-12-19)28-24(26)20-13-17-21(18-14-20)27-23(25)9-4-2/h4,9,19-22H,3,5-8,10-18H2,1-2H3/b9-4+.
What are the key properties of (4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
(4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate 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 (4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 18658323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).