ethyl 3-ethyl-2-methylheptanoate

C12H24O2 — CID 144913747

IUPACethyl 3-ethyl-2-methylheptanoate
SMILESCCCCC(CC)C(C)C(=O)OCC
InChIInChI=1S/C12H24O2/c1-5-8-9-11(6-2)10(4)12(13)14-7-3/h10-11H,5-9H2,1-4H3
InChIKeyCKAIGSQMEANLDK-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds7

About ethyl 3-ethyl-2-methylheptanoate

ethyl 3-ethyl-2-methylheptanoate (PubChem CID 144913747) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is ethyl 3-ethyl-2-methylheptanoate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-methylheptanoate
PubChem CID144913747
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nameethyl 3-ethyl-2-methylheptanoate
SMILESCCCCC(CC)C(C)C(=O)OCC
InChIInChI=1S/C12H24O2/c1-5-8-9-11(6-2)10(4)12(13)14-7-3/h10-11H,5-9H2,1-4H3
InChIKeyCKAIGSQMEANLDK-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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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Related Compounds

ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
methyl 2-methyl-3-propylheptanoate
CID 123579979
diethyl 2-octan-3-ylbutanedioate
CID 174947656
ethyl 2-methylhexanoate
CID 12714009
ethyl 2,3-dimethylpentanoate
CID 55255239
ethyl 3-(1-hydroxyethyl)heptanoate
CID 154713788
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
5,7-diethylundecan-6-ol
CID 89253066
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
1-amino-4-butyl-3-methyloctan-2-one
CID 142121996
ethyl 2,4-di(propan-2-yl)tetradecanoate
CID 175399159

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-methylheptanoate?
The IUPAC name of ethyl 3-ethyl-2-methylheptanoate (CID 144913747) is ethyl 3-ethyl-2-methylheptanoate.
What is the SMILES notation for ethyl 3-ethyl-2-methylheptanoate?
The canonical SMILES for ethyl 3-ethyl-2-methylheptanoate is CCCCC(CC)C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-ethyl-2-methylheptanoate?
The InChIKey is CKAIGSQMEANLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-5-8-9-11(6-2)10(4)12(13)14-7-3/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 3-ethyl-2-methylheptanoate?
ethyl 3-ethyl-2-methylheptanoate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-methylheptanoate is sourced from PubChem (CID 144913747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).