methyl 2-methyl-3-propylheptanoate

C12H24O2 — CID 123579979

IUPACmethyl 2-methyl-3-propylheptanoate
SMILESCCCCC(CCC)C(C)C(=O)OC
InChIInChI=1S/C12H24O2/c1-5-7-9-11(8-6-2)10(3)12(13)14-4/h10-11H,5-9H2,1-4H3
InChIKeyYYLUFRJDGPOMBT-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds7

About methyl 2-methyl-3-propylheptanoate

methyl 2-methyl-3-propylheptanoate (PubChem CID 123579979) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is methyl 2-methyl-3-propylheptanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-propylheptanoate
PubChem CID123579979
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Namemethyl 2-methyl-3-propylheptanoate
SMILESCCCCC(CCC)C(C)C(=O)OC
InChIInChI=1S/C12H24O2/c1-5-7-9-11(8-6-2)10(3)12(13)14-4/h10-11H,5-9H2,1-4H3
InChIKeyYYLUFRJDGPOMBT-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 3-ethyl-2-methylheptanoate
CID 144913747
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
1-amino-4-butyl-3-methyloctan-2-one
CID 142121996
methyl (2S)-2-aminohexanoate
CID 7018840
methyl 2-amino-3-methylheptanoate;hydrochloride
CID 175195300
methyl 2-methyl-3-pentylsulfonylbutanoate
CID 107746575
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304
methyl 4,5-dibutylnonanoate
CID 166001971
methyl 3-hydroxy-2-propan-2-ylheptanoate
CID 62397377
methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-propylheptanoate?
The IUPAC name of methyl 2-methyl-3-propylheptanoate (CID 123579979) is methyl 2-methyl-3-propylheptanoate.
What is the SMILES notation for methyl 2-methyl-3-propylheptanoate?
The canonical SMILES for methyl 2-methyl-3-propylheptanoate is CCCCC(CCC)C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-propylheptanoate?
The InChIKey is YYLUFRJDGPOMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-5-7-9-11(8-6-2)10(3)12(13)14-4/h10-11H,5-9H2,1-4H3.
What are the key properties of methyl 2-methyl-3-propylheptanoate?
methyl 2-methyl-3-propylheptanoate 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 methyl 2-methyl-3-propylheptanoate is sourced from PubChem (CID 123579979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).