ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate

C11H16O3 — CID 102090054

IUPACethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate
SMILESCCOC(=O)C(=O)CC1C=CCCC1
InChIInChI=1S/C11H16O3/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyQZZAHZHPEMQYPT-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds4

About ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate

ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate (PubChem CID 102090054) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate
PubChem CID102090054
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate
SMILESCCOC(=O)C(=O)CC1C=CCCC1
InChIInChI=1S/C11H16O3/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyQZZAHZHPEMQYPT-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethylhexyl Oleate
CID 6438028
Butyloctyl Oleate
CID 71587487
Oxacyclopentadec-10-en-2-one, 13-methyl-
CID 56842685
Ethyl 2-oxononadec-10-enoate
CID 9819245
ethyl (Z)-2-oxooctadec-9-enoate
CID 9862069
9-Octadecenoic acid, 2-ethylhexyl ester, (9E)-
CID 6504747
3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639
Methyl 2-(cyclohex-2-en-1-yl)acetate
CID 557150
2-Cyclopentene-1-acetic acid, 1-methylheptyl ester
CID 175576
4-Methyl-3-heptyl linoleate
CID 56936029
2-Butyloctyl octadec-9-enoate
CID 53427344
13-Methyl-1-oxacyclopentadec-10-en-2-one
CID 54131551

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate?
The IUPAC name of ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate (CID 102090054) is ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate.
What is the SMILES notation for ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate?
The canonical SMILES for ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate is CCOC(=O)C(=O)CC1C=CCCC1.
What is the InChIKey of ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate?
The InChIKey is QZZAHZHPEMQYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h4,6,9H,2-3,5,7-8H2,1H3.
What are the key properties of ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate?
ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohex-2-en-1-yl-2-oxopropanoate is sourced from PubChem (CID 102090054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).