3-carboxy-4-methoxy-2-methylhexanoate

C9H15O5- — CID 20750462

IUPAC3-carboxy-4-methoxy-2-methylhexanoate
SMILESCCC(OC)C(C(=O)O)C(C)C(=O)[O-]
InChIInChI=1S/C9H16O5/c1-4-6(14-3)7(9(12)13)5(2)8(10)11/h5-7H,4H2,1-3H3,(H,10,11)(H,12,13)/p-1
InChIKeyYWULBLLMHWKYAE-UHFFFAOYSA-M
MW203.21 g/mol
LogP-0.50
Rot. Bonds6

About 3-carboxy-4-methoxy-2-methylhexanoate

3-carboxy-4-methoxy-2-methylhexanoate (PubChem CID 20750462) has the molecular formula C9H15O5- and a molecular weight of 203.21 g/mol. Its IUPAC name is 3-carboxy-4-methoxy-2-methylhexanoate.

Molecular Properties

Compound Name3-carboxy-4-methoxy-2-methylhexanoate
PubChem CID20750462
Molecular FormulaC9H15O5-
Molecular Weight203.21 g/mol
Exact Mass203.09
IUPAC Name3-carboxy-4-methoxy-2-methylhexanoate
SMILESCCC(OC)C(C(=O)O)C(C)C(=O)[O-]
InChIInChI=1S/C9H16O5/c1-4-6(14-3)7(9(12)13)5(2)8(10)11/h5-7H,4H2,1-3H3,(H,10,11)(H,12,13)/p-1
InChIKeyYWULBLLMHWKYAE-UHFFFAOYSA-M
XLogP-0.50
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-acetyloxypropyl)-3-methylbutanedioic acid
CID 58640823
(2R,3R)-2,3-dimethylbutanedioate
CID 6950213
(2R,3S)-N,3-dimethoxy-N,2-dimethylpentanamide
CID 71492099
3-hydroxy-2-propan-2-ylpentanoic acid
CID 62398643
(2R)-3-hydroxy-2-methoxypropanoic acid
CID 20849197
2-methyl-3-methylsilyloxypentanoic acid
CID 123144884
(E)-2-methoxy-7-methyloct-4-enoic acid
CID 14570358
2-ethyl-3-methoxybutanoic acid
CID 54291806
diazanium;2,3-dimethylbutanedioate
CID 162318469
ethyl 3-(hydroxymethyl)-4-methoxy-2-methylhexanoate
CID 167600424
2-methylbutanoate
CID 91073357
2-hydroxy-3-methoxypentanamide
CID 131162764

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-methoxy-2-methylhexanoate?
The IUPAC name of 3-carboxy-4-methoxy-2-methylhexanoate (CID 20750462) is 3-carboxy-4-methoxy-2-methylhexanoate.
What is the SMILES notation for 3-carboxy-4-methoxy-2-methylhexanoate?
The canonical SMILES for 3-carboxy-4-methoxy-2-methylhexanoate is CCC(OC)C(C(=O)O)C(C)C(=O)[O-].
What is the InChIKey of 3-carboxy-4-methoxy-2-methylhexanoate?
The InChIKey is YWULBLLMHWKYAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O5/c1-4-6(14-3)7(9(12)13)5(2)8(10)11/h5-7H,4H2,1-3H3,(H,10,11)(H,12,13)/p-1.
What are the key properties of 3-carboxy-4-methoxy-2-methylhexanoate?
3-carboxy-4-methoxy-2-methylhexanoate has a molecular weight of 203.21 g/mol, XLogP of -0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-methoxy-2-methylhexanoate is sourced from PubChem (CID 20750462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).