ethyl 2-(cyclohepten-1-yl)propanoate

C12H20O2 — CID 15353402

IUPACethyl 2-(cyclohepten-1-yl)propanoate
SMILESCCOC(=O)C(C)C1=CCCCCC1
InChIInChI=1S/C12H20O2/c1-3-14-12(13)10(2)11-8-6-4-5-7-9-11/h8,10H,3-7,9H2,1-2H3
InChIKeyPLGUZGKGPCTXLX-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds3

About ethyl 2-(cyclohepten-1-yl)propanoate

ethyl 2-(cyclohepten-1-yl)propanoate (PubChem CID 15353402) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 2-(cyclohepten-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(cyclohepten-1-yl)propanoate
PubChem CID15353402
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 2-(cyclohepten-1-yl)propanoate
SMILESCCOC(=O)C(C)C1=CCCCCC1
InChIInChI=1S/C12H20O2/c1-3-14-12(13)10(2)11-8-6-4-5-7-9-11/h8,10H,3-7,9H2,1-2H3
InChIKeyPLGUZGKGPCTXLX-UHFFFAOYSA-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

ethyl 2-[(1E)-cyclodecen-1-yl]propanoate
CID 15353405
ethyl 2-(cyclododecen-1-yl)propanoate
CID 57035955
ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate
CID 165457413
diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate
CID 11129313
ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate
CID 101090880
ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl 2-(cyclopenten-1-yl)-2-methylsulfonyloxyacetate
CID 15070290
3-(cycloocten-1-yl)butanoic acid
CID 154246117
ethyl 2-(cyclohepten-1-yl)-2-oxoacetate
CID 14387210
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
1-(cyclohepten-1-yl)-2,2-diethoxyethanamine
CID 106653819
3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid
CID 154411669

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclohepten-1-yl)propanoate?
The IUPAC name of ethyl 2-(cyclohepten-1-yl)propanoate (CID 15353402) is ethyl 2-(cyclohepten-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(cyclohepten-1-yl)propanoate?
The canonical SMILES for ethyl 2-(cyclohepten-1-yl)propanoate is CCOC(=O)C(C)C1=CCCCCC1.
What is the InChIKey of ethyl 2-(cyclohepten-1-yl)propanoate?
The InChIKey is PLGUZGKGPCTXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-14-12(13)10(2)11-8-6-4-5-7-9-11/h8,10H,3-7,9H2,1-2H3.
What are the key properties of ethyl 2-(cyclohepten-1-yl)propanoate?
ethyl 2-(cyclohepten-1-yl)propanoate 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 2-(cyclohepten-1-yl)propanoate is sourced from PubChem (CID 15353402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).