3-methylhexanoate

C7H13O2- — CID 22322574

IUPAC3-methylhexanoate
SMILESCCCC(C)CC(=O)[O-]
InChIInChI=1S/C7H14O2/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1
InChIKeyNZQMQVJXSRMTCJ-UHFFFAOYSA-M
MW129.18 g/mol
LogP0.56
Rot. Bonds4

About 3-methylhexanoate

3-methylhexanoate (PubChem CID 22322574) has the molecular formula C7H13O2- and a molecular weight of 129.18 g/mol. Its IUPAC name is 3-methylhexanoate.

Molecular Properties

Compound Name3-methylhexanoate
PubChem CID22322574
Molecular FormulaC7H13O2-
Molecular Weight129.18 g/mol
Exact Mass129.09
IUPAC Name3-methylhexanoate
SMILESCCCC(C)CC(=O)[O-]
InChIInChI=1S/C7H14O2/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1
InChIKeyNZQMQVJXSRMTCJ-UHFFFAOYSA-M
XLogP0.56
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,5R)-3,5-dimethyloctanoate;rubidium(1+)
CID 59788976
5-methyloctane-2,3-dione
CID 20560355
ethane;4-methylheptan-2-one
CID 142986053
magnesium bis(3-propylhexanoate)
CID 88756226
3-hydroxy-4-methylheptanoate
CID 19853472
sodium 3,7,11-trimethyldodecanoate
CID 23693334
16-hydroxy-3,7,11,15-tetramethylhexadecanoate
CID 86290131
sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120
(3R)-N,N,3-trimethylhexanamide
CID 170848594
1,1-difluoro-4-methylheptan-2-one
CID 112574315
7-amino-4-methylundecan-6-one
CID 116556730
5-methyl-3-propan-2-yloct-2-ene
CID 123290549

Frequently Asked Questions

What is the IUPAC name of 3-methylhexanoate?
The IUPAC name of 3-methylhexanoate (CID 22322574) is 3-methylhexanoate.
What is the SMILES notation for 3-methylhexanoate?
The canonical SMILES for 3-methylhexanoate is CCCC(C)CC(=O)[O-].
What is the InChIKey of 3-methylhexanoate?
The InChIKey is NZQMQVJXSRMTCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O2/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1.
What are the key properties of 3-methylhexanoate?
3-methylhexanoate has a molecular weight of 129.18 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexanoate is sourced from PubChem (CID 22322574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).