propyl 4-oxocyclohexane-1-carboxylate

C10H16O3 — CID 129121656

IUPACpropyl 4-oxocyclohexane-1-carboxylate
SMILESCCCOC(=O)C1CCC(=O)CC1
InChIInChI=1S/C10H16O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h8H,2-7H2,1H3
InChIKeyAVYHXXPKTSAOCH-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.70
Rot. Bonds3

About propyl 4-oxocyclohexane-1-carboxylate

propyl 4-oxocyclohexane-1-carboxylate (PubChem CID 129121656) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is propyl 4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-oxocyclohexane-1-carboxylate
PubChem CID129121656
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namepropyl 4-oxocyclohexane-1-carboxylate
SMILESCCCOC(=O)C1CCC(=O)CC1
InChIInChI=1S/C10H16O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h8H,2-7H2,1H3
InChIKeyAVYHXXPKTSAOCH-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 4-hydroxycyclohexane-1-carboxylate
CID 71338866
propyl thiane-4-carboxylate
CID 135122723
propyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79524646
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
tripropyl cyclopropane-1,2,3-tricarboxylate
CID 177455130
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983668
nonyl cyclopentanecarboxylate
CID 575427
ethyl 1-(4-oxocyclohexyl)piperidine-4-carboxylate
CID 169225994

Frequently Asked Questions

What is the IUPAC name of propyl 4-oxocyclohexane-1-carboxylate?
The IUPAC name of propyl 4-oxocyclohexane-1-carboxylate (CID 129121656) is propyl 4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for propyl 4-oxocyclohexane-1-carboxylate?
The canonical SMILES for propyl 4-oxocyclohexane-1-carboxylate is CCCOC(=O)C1CCC(=O)CC1.
What is the InChIKey of propyl 4-oxocyclohexane-1-carboxylate?
The InChIKey is AVYHXXPKTSAOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h8H,2-7H2,1H3.
What are the key properties of propyl 4-oxocyclohexane-1-carboxylate?
propyl 4-oxocyclohexane-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 129121656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).