3-hydroxy-4-methylheptanoate

C8H15O3- — CID 19853472

IUPAC3-hydroxy-4-methylheptanoate
SMILESCCCC(C)C(O)CC(=O)[O-]
InChIInChI=1S/C8H16O3/c1-3-4-6(2)7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1
InChIKeyDNABWSAKHOTPSW-UHFFFAOYSA-M
MW159.20 g/mol
LogP-0.08
Rot. Bonds5

About 3-hydroxy-4-methylheptanoate

3-hydroxy-4-methylheptanoate (PubChem CID 19853472) has the molecular formula C8H15O3- and a molecular weight of 159.20 g/mol. Its IUPAC name is 3-hydroxy-4-methylheptanoate.

Molecular Properties

Compound Name3-hydroxy-4-methylheptanoate
PubChem CID19853472
Molecular FormulaC8H15O3-
Molecular Weight159.20 g/mol
Exact Mass159.10
IUPAC Name3-hydroxy-4-methylheptanoate
SMILESCCCC(C)C(O)CC(=O)[O-]
InChIInChI=1S/C8H16O3/c1-3-4-6(2)7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1
InChIKeyDNABWSAKHOTPSW-UHFFFAOYSA-M
XLogP-0.08
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.20
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-hydroxy-4-methylheptanoate
CID 14280456
3-methylhexanoate
CID 22322574
(4R)-4-methylheptan-3-ol
CID 12799251
(2R)-3-methylhexan-2-ol
CID 88692749
magnesium bis(3-propylhexanoate)
CID 88756226
2-hydroxy-3-methylhexanamide
CID 62226604
(3S,4S)-3-hydroxy-4-methyloctanoic acid
CID 70788967
(3R,5R)-3,5-dimethyloctanoate;rubidium(1+)
CID 59788976
3-hydroxy-4-methylnonanoic acid
CID 118395332
ethane;(3R,4S)-3-hydroxy-4-methyloctanoic acid
CID 142967684
potassium (3R)-3-hydroxybutanoate
CID 23704427
disodium bis(3-hydroxybutanoate)
CID 140970617

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methylheptanoate?
The IUPAC name of 3-hydroxy-4-methylheptanoate (CID 19853472) is 3-hydroxy-4-methylheptanoate.
What is the SMILES notation for 3-hydroxy-4-methylheptanoate?
The canonical SMILES for 3-hydroxy-4-methylheptanoate is CCCC(C)C(O)CC(=O)[O-].
What is the InChIKey of 3-hydroxy-4-methylheptanoate?
The InChIKey is DNABWSAKHOTPSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O3/c1-3-4-6(2)7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 3-hydroxy-4-methylheptanoate?
3-hydroxy-4-methylheptanoate has a molecular weight of 159.20 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methylheptanoate is sourced from PubChem (CID 19853472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).