ethyl 4-propylidenecyclohexane-1-carboxylate

C12H20O2 — CID 123984954

IUPACethyl 4-propylidenecyclohexane-1-carboxylate
SMILESCCC=C1CCC(C(=O)OCC)CC1
InChIInChI=1S/C12H20O2/c1-3-5-10-6-8-11(9-7-10)12(13)14-4-2/h5,11H,3-4,6-9H2,1-2H3/b10-5-
InChIKeyKYJHYOCIIQGPFJ-YHYXMXQVSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds3

About ethyl 4-propylidenecyclohexane-1-carboxylate

ethyl 4-propylidenecyclohexane-1-carboxylate (PubChem CID 123984954) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 4-propylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-propylidenecyclohexane-1-carboxylate
PubChem CID123984954
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 4-propylidenecyclohexane-1-carboxylate
SMILESCCC=C1CCC(C(=O)OCC)CC1
InChIInChI=1S/C12H20O2/c1-3-5-10-6-8-11(9-7-10)12(13)14-4-2/h5,11H,3-4,6-9H2,1-2H3/b10-5-
InChIKeyKYJHYOCIIQGPFJ-YHYXMXQVSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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azane;ethyl cyclopropanecarboxylate;hydrochloride
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ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate
CID 165452802
ethyl (3Z)-3-(methoxymethylidene)cyclohexane-1-carboxylate
CID 130360758
ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate
CID 148815962
ethyl (3Z)-3-(1-ethoxy-1-oxopropan-2-ylidene)cyclopentane-1-carboxylate
CID 70850765

Frequently Asked Questions

What is the IUPAC name of ethyl 4-propylidenecyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-propylidenecyclohexane-1-carboxylate (CID 123984954) is ethyl 4-propylidenecyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-propylidenecyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-propylidenecyclohexane-1-carboxylate is CCC=C1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-propylidenecyclohexane-1-carboxylate?
The InChIKey is KYJHYOCIIQGPFJ-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-10-6-8-11(9-7-10)12(13)14-4-2/h5,11H,3-4,6-9H2,1-2H3/b10-5-.
What are the key properties of ethyl 4-propylidenecyclohexane-1-carboxylate?
ethyl 4-propylidenecyclohexane-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-propylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 123984954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).