ethyl 2,3,3-trimethylheptanoate

C12H24O2 — CID 86226070

IUPACethyl 2,3,3-trimethylheptanoate
SMILESCCCCC(C)(C)C(C)C(=O)OCC
InChIInChI=1S/C12H24O2/c1-6-8-9-12(4,5)10(3)11(13)14-7-2/h10H,6-9H2,1-5H3
InChIKeyFRCSWYSTUUUIRA-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds6

About ethyl 2,3,3-trimethylheptanoate

ethyl 2,3,3-trimethylheptanoate (PubChem CID 86226070) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is ethyl 2,3,3-trimethylheptanoate.

Molecular Properties

Compound Nameethyl 2,3,3-trimethylheptanoate
PubChem CID86226070
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nameethyl 2,3,3-trimethylheptanoate
SMILESCCCCC(C)(C)C(C)C(=O)OCC
InChIInChI=1S/C12H24O2/c1-6-8-9-12(4,5)10(3)11(13)14-7-2/h10H,6-9H2,1-5H3
InChIKeyFRCSWYSTUUUIRA-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,3-trimethylheptanoate?
The IUPAC name of ethyl 2,3,3-trimethylheptanoate (CID 86226070) is ethyl 2,3,3-trimethylheptanoate.
What is the SMILES notation for ethyl 2,3,3-trimethylheptanoate?
The canonical SMILES for ethyl 2,3,3-trimethylheptanoate is CCCCC(C)(C)C(C)C(=O)OCC.
What is the InChIKey of ethyl 2,3,3-trimethylheptanoate?
The InChIKey is FRCSWYSTUUUIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-6-8-9-12(4,5)10(3)11(13)14-7-2/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 2,3,3-trimethylheptanoate?
ethyl 2,3,3-trimethylheptanoate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,3-trimethylheptanoate is sourced from PubChem (CID 86226070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).