ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate

C13H22O3 — CID 14174538

IUPACethyl 2-(2-prop-2-enyloxepan-2-yl)acetate
SMILESC=CCC1(CC(=O)OCC)CCCCCO1
InChIInChI=1S/C13H22O3/c1-3-8-13(11-12(14)15-4-2)9-6-5-7-10-16-13/h3H,1,4-11H2,2H3
InChIKeyZDTBGTIDWPJPPN-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds5

About ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate

ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate (PubChem CID 14174538) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-prop-2-enyloxepan-2-yl)acetate
PubChem CID14174538
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 2-(2-prop-2-enyloxepan-2-yl)acetate
SMILESC=CCC1(CC(=O)OCC)CCCCCO1
InChIInChI=1S/C13H22O3/c1-3-8-13(11-12(14)15-4-2)9-6-5-7-10-16-13/h3H,1,4-11H2,2H3
InChIKeyZDTBGTIDWPJPPN-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.85
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

(3S,4S)-3-non-8-enyl-4-propyl-oxetan-2-one
CID 86576803
2-Allyl-2-carboethoxycycloheptanone
CID 10933106
Ethyl 2-(1-hydroxycyclohexyl)but-3-enoate
CID 10242289
Ethyl 3-ethenylundecanoate
CID 13683590
Ethyl 2-acetyltridec-12-enoate
CID 15643676
(7S)-7-methyl-7-prop-2-enyloxepan-2-one
CID 101361407
Tert-butyl 2-ethenyloctanoate
CID 134890029
ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate
CID 134969560
Ethyl 3-oxo-2-pent-4-enylnon-8-enoate
CID 135039192
Ethyl 2-methyl-3-oxodec-9-enoate
CID 135085963
methyl 2-((2R,3R,5R,6S)-6-((R)-but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)acetate
CID 154731549
Ethyl 2-acetyl-3-ethenyloctanoate
CID 176427530

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate?
The IUPAC name of ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate (CID 14174538) is ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate?
The canonical SMILES for ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate is C=CCC1(CC(=O)OCC)CCCCCO1.
What is the InChIKey of ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate?
The InChIKey is ZDTBGTIDWPJPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-8-13(11-12(14)15-4-2)9-6-5-7-10-16-13/h3H,1,4-11H2,2H3.
What are the key properties of ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate?
ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate has a molecular weight of 226.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate is sourced from PubChem (CID 14174538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).