(4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate

C21H36O3 — CID 140772115

IUPAC(4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC(CCC/C=C\O)CC2)CC1
InChIInChI=1S/C21H36O3/c1-2-6-17-10-14-20(15-11-17)24-21(23)19-12-8-18(9-13-19)7-4-3-5-16-22/h5,16-20,22H,2-4,6-15H2,1H3/b16-5-
InChIKeyIQVMYZFLKOIMLF-BNCCVWRVSA-N
MW336.52 g/mol
LogP5.94
Rot. Bonds8

About (4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate

(4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate (PubChem CID 140772115) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate
PubChem CID140772115
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate
SMILESCCCC1CCC(OC(=O)C2CCC(CCC/C=C\O)CC2)CC1
InChIInChI=1S/C21H36O3/c1-2-6-17-10-14-20(15-11-17)24-21(23)19-12-8-18(9-13-19)7-4-3-5-16-22/h5,16-20,22H,2-4,6-15H2,1H3/b16-5-
InChIKeyIQVMYZFLKOIMLF-BNCCVWRVSA-N
XLogP5.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-propylcyclohexane-1-carboxylate
CID 123266677
(4-butylcyclohexyl) 4-(6-cyanohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54044582
[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 20615037
[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 123669151
(4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54273208
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54265131
[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate
CID 54277553
(4-ethylcyclohexyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394200

Frequently Asked Questions

What is the IUPAC name of (4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate (CID 140772115) is (4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate is CCCC1CCC(OC(=O)C2CCC(CCC/C=C\O)CC2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate?
The InChIKey is IQVMYZFLKOIMLF-BNCCVWRVSA-N. The full InChI is InChI=1S/C21H36O3/c1-2-6-17-10-14-20(15-11-17)24-21(23)19-12-8-18(9-13-19)7-4-3-5-16-22/h5,16-20,22H,2-4,6-15H2,1H3/b16-5-.
What are the key properties of (4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate?
(4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate has a molecular weight of 336.52 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140772115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).