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

C25H40O4 — CID 18658322

IUPAC(4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C2CCC(C(=O)OC3CCC(CC)CC3)CC2)CC1
InChIInChI=1S/C25H40O4/c1-3-5-24(26)28-22-16-12-20(13-17-22)19-8-10-21(11-9-19)25(27)29-23-14-6-18(4-2)7-15-23/h3,5,18-23H,4,6-17H2,1-2H3/b5-3+
InChIKeyWKBNBJPDJBUKLO-HWKANZROSA-N
MW404.59 g/mol
LogP5.98
Rot. Bonds6

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

(4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate (PubChem CID 18658322) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
PubChem CID18658322
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C2CCC(C(=O)OC3CCC(CC)CC3)CC2)CC1
InChIInChI=1S/C25H40O4/c1-3-5-24(26)28-22-16-12-20(13-17-22)19-8-10-21(11-9-19)25(27)29-23-14-6-18(4-2)7-15-23/h3,5,18-23H,4,6-17H2,1-2H3/b5-3+
InChIKeyWKBNBJPDJBUKLO-HWKANZROSA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate (CID 18658322) is (4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate is C/C=C/C(=O)OC1CCC(C2CCC(C(=O)OC3CCC(CC)CC3)CC2)CC1.
What is the InChIKey of (4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is WKBNBJPDJBUKLO-HWKANZROSA-N. The full InChI is InChI=1S/C25H40O4/c1-3-5-24(26)28-22-16-12-20(13-17-22)19-8-10-21(11-9-19)25(27)29-23-14-6-18(4-2)7-15-23/h3,5,18-23H,4,6-17H2,1-2H3/b5-3+.
What are the key properties of (4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
(4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 404.59 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18658322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).