(2-oxo-1-prop-2-enylcycloheptyl) acetate

C12H18O3 — CID 10560392

IUPAC(2-oxo-1-prop-2-enylcycloheptyl) acetate
SMILESC=CCC1(OC(C)=O)CCCCCC1=O
InChIInChI=1S/C12H18O3/c1-3-8-12(15-10(2)13)9-6-4-5-7-11(12)14/h3H,1,4-9H2,2H3
InChIKeyUVUOBKPYWPOLSZ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.40
Rot. Bonds3

About (2-oxo-1-prop-2-enylcycloheptyl) acetate

(2-oxo-1-prop-2-enylcycloheptyl) acetate (PubChem CID 10560392) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2-oxo-1-prop-2-enylcycloheptyl) acetate.

Molecular Properties

Compound Name(2-oxo-1-prop-2-enylcycloheptyl) acetate
PubChem CID10560392
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2-oxo-1-prop-2-enylcycloheptyl) acetate
SMILESC=CCC1(OC(C)=O)CCCCCC1=O
InChIInChI=1S/C12H18O3/c1-3-8-12(15-10(2)13)9-6-4-5-7-11(12)14/h3H,1,4-9H2,2H3
InChIKeyUVUOBKPYWPOLSZ-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.40
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

(7S)-7-methyl-7-prop-2-enyloxepan-2-one
CID 101361407
Tert-butyl 2-ethenyloctanoate
CID 134890029
7-Methyl-7-prop-2-enyloxepan-2-one
CID 86016480
Tert-butyl 5-methyl-2-prop-2-enylheptanoate
CID 90820166
12-Methyl-16-oxaspiro[14.16]hentriaconta-9,27-diene-14,17-dione
CID 91257315
Tert-butyl 2-(2-oxo-3-prop-2-enylcycloheptyl)acetate
CID 122443599
Tert-butyl 2-(2-methylidene-3-prop-2-enylcycloheptyl)acetate
CID 122443623
tert-butyl 2-[(1S)-2-methylidene-3-prop-2-enylcycloheptyl]acetate
CID 134167868
tert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate
CID 134167895
tert-butyl 2-[(1S)-2-oxo-3-pent-4-enylcycloheptyl]acetate
CID 134176249
(7R)-7-methyl-7-prop-2-enyloxepan-2-one
CID 146173300
Tert-butyl 2-ethyloct-7-enoate
CID 150797431

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-prop-2-enylcycloheptyl) acetate?
The IUPAC name of (2-oxo-1-prop-2-enylcycloheptyl) acetate (CID 10560392) is (2-oxo-1-prop-2-enylcycloheptyl) acetate.
What is the SMILES notation for (2-oxo-1-prop-2-enylcycloheptyl) acetate?
The canonical SMILES for (2-oxo-1-prop-2-enylcycloheptyl) acetate is C=CCC1(OC(C)=O)CCCCCC1=O.
What is the InChIKey of (2-oxo-1-prop-2-enylcycloheptyl) acetate?
The InChIKey is UVUOBKPYWPOLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-8-12(15-10(2)13)9-6-4-5-7-11(12)14/h3H,1,4-9H2,2H3.
What are the key properties of (2-oxo-1-prop-2-enylcycloheptyl) acetate?
(2-oxo-1-prop-2-enylcycloheptyl) acetate has a molecular weight of 210.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-prop-2-enylcycloheptyl) acetate is sourced from PubChem (CID 10560392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).