6-hydroxy-2,6-dimethyloctanoate

C10H19O3- — CID 59271296

IUPAC6-hydroxy-2,6-dimethyloctanoate
SMILESCCC(C)(O)CCCC(C)C(=O)[O-]
InChIInChI=1S/C10H20O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h8,13H,4-7H2,1-3H3,(H,11,12)/p-1
InChIKeyQEGBPMIWVOJJEM-UHFFFAOYSA-M
MW187.26 g/mol
LogP0.70
Rot. Bonds6

About 6-hydroxy-2,6-dimethyloctanoate

6-hydroxy-2,6-dimethyloctanoate (PubChem CID 59271296) has the molecular formula C10H19O3- and a molecular weight of 187.26 g/mol. Its IUPAC name is 6-hydroxy-2,6-dimethyloctanoate.

Molecular Properties

Compound Name6-hydroxy-2,6-dimethyloctanoate
PubChem CID59271296
Molecular FormulaC10H19O3-
Molecular Weight187.26 g/mol
Exact Mass187.13
IUPAC Name6-hydroxy-2,6-dimethyloctanoate
SMILESCCC(C)(O)CCCC(C)C(=O)[O-]
InChIInChI=1S/C10H20O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h8,13H,4-7H2,1-3H3,(H,11,12)/p-1
InChIKeyQEGBPMIWVOJJEM-UHFFFAOYSA-M
XLogP0.70
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-hydroxy-2,6-dimethylnonanoate
CID 59271392
6,10-dihydroxy-2,6,10-trimethylpentadecanoate
CID 59229283
6-hydroxy-2,6,10-trimethylpentadecanoate
CID 59229455
(E)-6-hydroxy-2,6,10-trimethyltridec-10-enoate
CID 59229241
(2R)-2-methylhexanoate
CID 6999857
copper bis(2-methylhexanoate)
CID 19768945
magnesium bis(2-methylnonanoate)
CID 175226104
lithium 2-methylpentanoate
CID 122554466
magnesium bis(2-methylpentanoate)
CID 140813982
6-azaniumyl-2-methylhexanoate
CID 58988616
dipotassium;2-methylhexanedioate
CID 88781923
3,8-dimethyldecane-3,7-diol
CID 87743565

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,6-dimethyloctanoate?
The IUPAC name of 6-hydroxy-2,6-dimethyloctanoate (CID 59271296) is 6-hydroxy-2,6-dimethyloctanoate.
What is the SMILES notation for 6-hydroxy-2,6-dimethyloctanoate?
The canonical SMILES for 6-hydroxy-2,6-dimethyloctanoate is CCC(C)(O)CCCC(C)C(=O)[O-].
What is the InChIKey of 6-hydroxy-2,6-dimethyloctanoate?
The InChIKey is QEGBPMIWVOJJEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h8,13H,4-7H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 6-hydroxy-2,6-dimethyloctanoate?
6-hydroxy-2,6-dimethyloctanoate has a molecular weight of 187.26 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,6-dimethyloctanoate is sourced from PubChem (CID 59271296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).