ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate

C14H22O3 — CID 15880917

IUPACethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate
SMILESC=C(CCC(=O)OCC)CC1CCCCC1=O
InChIInChI=1S/C14H22O3/c1-3-17-14(16)9-8-11(2)10-12-6-4-5-7-13(12)15/h12H,2-10H2,1H3
InChIKeyJGURNCDSWKZFLZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.04
Rot. Bonds6

About ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate

ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate (PubChem CID 15880917) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate
PubChem CID15880917
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate
SMILESC=C(CCC(=O)OCC)CC1CCCCC1=O
InChIInChI=1S/C14H22O3/c1-3-17-14(16)9-8-11(2)10-12-6-4-5-7-13(12)15/h12H,2-10H2,1H3
InChIKeyJGURNCDSWKZFLZ-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate
CID 14784019
ethyl 3-oxo-4-(2-oxocyclopentyl)butanoate
CID 11275876
2-(2-methylidenebutyl)cyclopentan-1-one
CID 66046925
2-(2-methylprop-2-enyl)cyclotridecan-1-one
CID 164771739
2-(2-oxocyclohexyl)acetate
CID 21196476
2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate
CID 134175982
copper bis(2-(2-oxocyclohexyl)acetate)
CID 90449787
ethyl 3-(2-oxocyclohexyl)butanoate
CID 58785848
2-(2-oxoheptyl)cyclohexan-1-one
CID 68655143
2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]cyclohexan-1-one
CID 143381826
ethyl 2-[(1R,2Z)-2-ethylidenecyclohexyl]acetate
CID 177482165

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate?
The IUPAC name of ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate (CID 15880917) is ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate.
What is the SMILES notation for ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate?
The canonical SMILES for ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate is C=C(CCC(=O)OCC)CC1CCCCC1=O.
What is the InChIKey of ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate?
The InChIKey is JGURNCDSWKZFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-17-14(16)9-8-11(2)10-12-6-4-5-7-13(12)15/h12H,2-10H2,1H3.
What are the key properties of ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate?
ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate has a molecular weight of 238.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate is sourced from PubChem (CID 15880917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).