3-hydroxy-6-methyloctanoate

C9H17O3- — CID 23176792

IUPAC3-hydroxy-6-methyloctanoate
SMILESCCC(C)CCC(O)CC(=O)[O-]
InChIInChI=1S/C9H18O3/c1-3-7(2)4-5-8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/p-1
InChIKeyCKOHYUUVZVLYIP-UHFFFAOYSA-M
MW173.23 g/mol
LogP0.31
Rot. Bonds6

About 3-hydroxy-6-methyloctanoate

3-hydroxy-6-methyloctanoate (PubChem CID 23176792) has the molecular formula C9H17O3- and a molecular weight of 173.23 g/mol. Its IUPAC name is 3-hydroxy-6-methyloctanoate.

Molecular Properties

Compound Name3-hydroxy-6-methyloctanoate
PubChem CID23176792
Molecular FormulaC9H17O3-
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name3-hydroxy-6-methyloctanoate
SMILESCCC(C)CCC(O)CC(=O)[O-]
InChIInChI=1S/C9H18O3/c1-3-7(2)4-5-8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/p-1
InChIKeyCKOHYUUVZVLYIP-UHFFFAOYSA-M
XLogP0.31
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-hydroxy-2,8-dimethyldecan-3-one
CID 155640629
magnesium bis(3-hydroxypentanoate)
CID 164775085
(3S)-3-hydroxyoctanoate
CID 86308677
(3S)-3-hydroxyhexanedioate
CID 20848934
potassium 3-hydroxydodecanoate
CID 171061524
1-amino-5-methylheptan-2-ol
CID 54546021
4,7-dimethylnonan-2-one
CID 87291820
3-methylhexanoate
CID 22322574
(7S)-2,2,7-trimethylnonan-4-ol
CID 168764974
3-hydroxy-6-methyloctan-2-one
CID 87292065
potassium 16-methyloctadecanoate
CID 23706023
potassium (3R)-3-hydroxybutanoate
CID 23704427

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyloctanoate?
The IUPAC name of 3-hydroxy-6-methyloctanoate (CID 23176792) is 3-hydroxy-6-methyloctanoate.
What is the SMILES notation for 3-hydroxy-6-methyloctanoate?
The canonical SMILES for 3-hydroxy-6-methyloctanoate is CCC(C)CCC(O)CC(=O)[O-].
What is the InChIKey of 3-hydroxy-6-methyloctanoate?
The InChIKey is CKOHYUUVZVLYIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O3/c1-3-7(2)4-5-8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 3-hydroxy-6-methyloctanoate?
3-hydroxy-6-methyloctanoate has a molecular weight of 173.23 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyloctanoate is sourced from PubChem (CID 23176792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).