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

C20H32O4 — CID 18658330

IUPAC(4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCC)CC2)CC1
InChIInChI=1S/C20H32O4/c1-3-5-15-7-11-18(12-8-15)24-20(22)16-9-13-17(14-10-16)23-19(21)6-4-2/h4,6,15-18H,3,5,7-14H2,1-2H3/b6-4+
InChIKeyKNSNKHVMFLVATF-GQCTYLIASA-N
MW336.47 g/mol
LogP4.57
Rot. Bonds6

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

(4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (PubChem CID 18658330) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
PubChem CID18658330
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCC)CC2)CC1
InChIInChI=1S/C20H32O4/c1-3-5-15-7-11-18(12-8-15)24-20(22)16-9-13-17(14-10-16)23-19(21)6-4-2/h4,6,15-18H,3,5,7-14H2,1-2H3/b6-4+
InChIKeyKNSNKHVMFLVATF-GQCTYLIASA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.57
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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Related Compounds

[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate
CID 141639092
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl] 4-(4,4,5,5,5-pentafluoropentoxy)cyclohexane-1-carboxylate
CID 141639097
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)cyclohexane-1-carboxylate
CID 141639098
[2-Fluoro-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 145811054
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate
CID 153411367
Cyclohexanecarboxylic acid, 4-methoxy-, undec-2-en-1-yl ester
CID 91697656
(4-butylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658317
(4-butylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
CID 18658318
(4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658319
(4-ethylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658321
(4-ethylcyclohexyl) 4-[4-[(E)-but-2-enoyl]oxycyclohexyl]cyclohexane-1-carboxylate
CID 18658322
(4-heptylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658323

Frequently Asked Questions

What is the IUPAC name of (4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The IUPAC name of (4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (CID 18658330) is (4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for (4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is C/C=C/C(=O)OC1CCC(C(=O)OC2CCC(CCC)CC2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The InChIKey is KNSNKHVMFLVATF-GQCTYLIASA-N. The full InChI is InChI=1S/C20H32O4/c1-3-5-15-7-11-18(12-8-15)24-20(22)16-9-13-17(14-10-16)23-19(21)6-4-2/h4,6,15-18H,3,5,7-14H2,1-2H3/b6-4+.
What are the key properties of (4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
(4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate has a molecular weight of 336.47 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 18658330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).