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

C29H48O4 — CID 18658325

IUPAC(4-hexylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C2CCC(C(=O)OC3CCC(CCCCCC)CC3)CC2)CC1
InChIInChI=1S/C29H48O4/c1-3-5-6-7-9-22-10-18-27(19-11-22)33-29(31)25-14-12-23(13-15-25)24-16-20-26(21-17-24)32-28(30)8-4-2/h4,8,22-27H,3,5-7,9-21H2,1-2H3/b8-4+
InChIKeyKXMDZVMKUSPPJI-XBXARRHUSA-N
MW460.70 g/mol
LogP7.54
Rot. Bonds10

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

(4-hexylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate (PubChem CID 18658325) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is (4-hexylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-hexylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
PubChem CID18658325
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name(4-hexylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C2CCC(C(=O)OC3CCC(CCCCCC)CC3)CC2)CC1
InChIInChI=1S/C29H48O4/c1-3-5-6-7-9-22-10-18-27(19-11-22)33-29(31)25-14-12-23(13-15-25)24-16-20-26(21-17-24)32-28(30)8-4-2/h4,8,22-27H,3,5-7,9-21H2,1-2H3/b8-4+
InChIKeyKXMDZVMKUSPPJI-XBXARRHUSA-N
XLogP7.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.54
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-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-hexylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate (CID 18658325) is (4-hexylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-hexylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-hexylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate is C/C=C/C(=O)OC1CCC(C2CCC(C(=O)OC3CCC(CCCCCC)CC3)CC2)CC1.
What is the InChIKey of (4-hexylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is KXMDZVMKUSPPJI-XBXARRHUSA-N. The full InChI is InChI=1S/C29H48O4/c1-3-5-6-7-9-22-10-18-27(19-11-22)33-29(31)25-14-12-23(13-15-25)24-16-20-26(21-17-24)32-28(30)8-4-2/h4,8,22-27H,3,5-7,9-21H2,1-2H3/b8-4+.
What are the key properties of (4-hexylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate?
(4-hexylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 460.70 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18658325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).