ethyl 2-(oxepan-2-yl)acetate

C10H18O3 — CID 14174537

IUPACethyl 2-(oxepan-2-yl)acetate
SMILESCCOC(=O)CC1CCCCCO1
InChIInChI=1S/C10H18O3/c1-2-12-10(11)8-9-6-4-3-5-7-13-9/h9H,2-8H2,1H3
InChIKeyKGJQGJXZBVXVGT-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.90
Rot. Bonds3

About ethyl 2-(oxepan-2-yl)acetate

ethyl 2-(oxepan-2-yl)acetate (PubChem CID 14174537) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 2-(oxepan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(oxepan-2-yl)acetate
PubChem CID14174537
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 2-(oxepan-2-yl)acetate
SMILESCCOC(=O)CC1CCCCCO1
InChIInChI=1S/C10H18O3/c1-2-12-10(11)8-9-6-4-3-5-7-13-9/h9H,2-8H2,1H3
InChIKeyKGJQGJXZBVXVGT-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethoxy-2-oxoethyl) 2-(oxolan-2-yl)acetate
CID 78876031
hexyl 2-(oxolan-2-yl)acetate
CID 78876080
ethyl 2-(5,5-dimethyloxepan-2-yl)acetate
CID 134975696
(4-ethoxy-3,5-dimethylphenyl)methyl 2-[(2S)-oxolan-2-yl]acetate
CID 95197435
ethyl 2-[[(2R)-oxolan-2-yl]methoxy]acetate
CID 28940137
ethyl 2-(3-oxaspiro[5.5]undecan-4-yl)acetate
CID 134907720
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
2-[(2R)-oxan-2-yl]acetic acid
CID 6556828
2,2,2-trichloroethyl 2-(oxolan-2-yl)acetate
CID 54427849
ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate
CID 15304158
4-oxopentyl 2-(oxolan-2-yl)acetate
CID 78875192

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxepan-2-yl)acetate?
The IUPAC name of ethyl 2-(oxepan-2-yl)acetate (CID 14174537) is ethyl 2-(oxepan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(oxepan-2-yl)acetate?
The canonical SMILES for ethyl 2-(oxepan-2-yl)acetate is CCOC(=O)CC1CCCCCO1.
What is the InChIKey of ethyl 2-(oxepan-2-yl)acetate?
The InChIKey is KGJQGJXZBVXVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-12-10(11)8-9-6-4-3-5-7-13-9/h9H,2-8H2,1H3.
What are the key properties of ethyl 2-(oxepan-2-yl)acetate?
ethyl 2-(oxepan-2-yl)acetate has a molecular weight of 186.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxepan-2-yl)acetate is sourced from PubChem (CID 14174537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).