ethyl 2-(5,5-dimethyloxepan-2-yl)acetate

C12H22O3 — CID 134975696

IUPACethyl 2-(5,5-dimethyloxepan-2-yl)acetate
SMILESCCOC(=O)CC1CCC(C)(C)CCO1
InChIInChI=1S/C12H22O3/c1-4-14-11(13)9-10-5-6-12(2,3)7-8-15-10/h10H,4-9H2,1-3H3
InChIKeyVJZQWVCTDABLRQ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds3

About ethyl 2-(5,5-dimethyloxepan-2-yl)acetate

ethyl 2-(5,5-dimethyloxepan-2-yl)acetate (PubChem CID 134975696) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 2-(5,5-dimethyloxepan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5,5-dimethyloxepan-2-yl)acetate
PubChem CID134975696
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 2-(5,5-dimethyloxepan-2-yl)acetate
SMILESCCOC(=O)CC1CCC(C)(C)CCO1
InChIInChI=1S/C12H22O3/c1-4-14-11(13)9-10-5-6-12(2,3)7-8-15-10/h10H,4-9H2,1-3H3
InChIKeyVJZQWVCTDABLRQ-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4,4-dimethyloxan-2-yl)acetate
CID 10375536
ethyl 2-(3-oxaspiro[5.5]undecan-4-yl)acetate
CID 134907720
ethyl 2-(oxepan-2-yl)acetate
CID 14174537
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
(2-ethoxy-2-oxoethyl) 2-(oxolan-2-yl)acetate
CID 78876031
ethyl 4-(4,4-dimethylcyclohexyl)-3-oxobutanoate
CID 90220571
ethyl 2-(4-amino-2-propyloxan-4-yl)acetate
CID 79848209
ethyl 2-(2-methyloxolan-3-yl)acetate
CID 118541290
ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate
CID 54474466
ethyl 2-(1-oxaspiro[4.5]decan-8-yl)acetate
CID 69067707
(5-bromo-2-ethoxy-4-pyridinyl)methyl 2-(5,5-dimethyloxan-2-yl)acetate
CID 154876593
hexyl 2-(oxolan-2-yl)acetate
CID 78876080

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,5-dimethyloxepan-2-yl)acetate?
The IUPAC name of ethyl 2-(5,5-dimethyloxepan-2-yl)acetate (CID 134975696) is ethyl 2-(5,5-dimethyloxepan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5,5-dimethyloxepan-2-yl)acetate?
The canonical SMILES for ethyl 2-(5,5-dimethyloxepan-2-yl)acetate is CCOC(=O)CC1CCC(C)(C)CCO1.
What is the InChIKey of ethyl 2-(5,5-dimethyloxepan-2-yl)acetate?
The InChIKey is VJZQWVCTDABLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-14-11(13)9-10-5-6-12(2,3)7-8-15-10/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(5,5-dimethyloxepan-2-yl)acetate?
ethyl 2-(5,5-dimethyloxepan-2-yl)acetate has a molecular weight of 214.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,5-dimethyloxepan-2-yl)acetate is sourced from PubChem (CID 134975696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).