ethyl 3,3-dimethylheptanoate

C11H22O2 — CID 12933614

IUPACethyl 3,3-dimethylheptanoate
SMILESCCCCC(C)(C)CC(=O)OCC
InChIInChI=1S/C11H22O2/c1-5-7-8-11(3,4)9-10(12)13-6-2/h5-9H2,1-4H3
InChIKeyUUUJYDSJKZDEJJ-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.16
Rot. Bonds6

About ethyl 3,3-dimethylheptanoate

ethyl 3,3-dimethylheptanoate (PubChem CID 12933614) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is ethyl 3,3-dimethylheptanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethylheptanoate
PubChem CID12933614
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Nameethyl 3,3-dimethylheptanoate
SMILESCCCCC(C)(C)CC(=O)OCC
InChIInChI=1S/C11H22O2/c1-5-7-8-11(3,4)9-10(12)13-6-2/h5-9H2,1-4H3
InChIKeyUUUJYDSJKZDEJJ-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethylheptanoate?
The IUPAC name of ethyl 3,3-dimethylheptanoate (CID 12933614) is ethyl 3,3-dimethylheptanoate.
What is the SMILES notation for ethyl 3,3-dimethylheptanoate?
The canonical SMILES for ethyl 3,3-dimethylheptanoate is CCCCC(C)(C)CC(=O)OCC.
What is the InChIKey of ethyl 3,3-dimethylheptanoate?
The InChIKey is UUUJYDSJKZDEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-5-7-8-11(3,4)9-10(12)13-6-2/h5-9H2,1-4H3.
What are the key properties of ethyl 3,3-dimethylheptanoate?
ethyl 3,3-dimethylheptanoate has a molecular weight of 186.29 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethylheptanoate is sourced from PubChem (CID 12933614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).