3-hydroxy-2-methylhex-5-enoic acid

C7H12O3 — CID 174792452

IUPAC3-hydroxy-2-methylhex-5-enoic acid
SMILESC=CCC(O)C(C)C(=O)O
InChIInChI=1S/C7H12O3/c1-3-4-6(8)5(2)7(9)10/h3,5-6,8H,1,4H2,2H3,(H,9,10)
InChIKeyLSMFMBLIHAWXCU-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.64
Rot. Bonds4

About 3-hydroxy-2-methylhex-5-enoic acid

3-hydroxy-2-methylhex-5-enoic acid (PubChem CID 174792452) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-hydroxy-2-methylhex-5-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methylhex-5-enoic acid
PubChem CID174792452
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-hydroxy-2-methylhex-5-enoic acid
SMILESC=CCC(O)C(C)C(=O)O
InChIInChI=1S/C7H12O3/c1-3-4-6(8)5(2)7(9)10/h3,5-6,8H,1,4H2,2H3,(H,9,10)
InChIKeyLSMFMBLIHAWXCU-UHFFFAOYSA-N
XLogP0.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid
CID 87960704
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid
CID 87872460
(2R)-2-methylhex-5-ene-1,3-diol
CID 130652300
3-methylhept-6-ene-2,4-diol
CID 66895376
pent-4-en-2-ol;urea
CID 88650571
6-bromo-3-hydroxy-2-methylhexanoic acid
CID 14637746
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451
3,9-dihydroxy-2-methyldecanoic acid
CID 18709867
2,5-dimethyloct-7-enoic acid
CID 155168749
(2R,3R)-3-hydroxyhex-5-ene-2-sulfonamide
CID 130367158
4-chloro-3-hydroxyhept-6-enoic acid
CID 87582869

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylhex-5-enoic acid?
The IUPAC name of 3-hydroxy-2-methylhex-5-enoic acid (CID 174792452) is 3-hydroxy-2-methylhex-5-enoic acid.
What is the SMILES notation for 3-hydroxy-2-methylhex-5-enoic acid?
The canonical SMILES for 3-hydroxy-2-methylhex-5-enoic acid is C=CCC(O)C(C)C(=O)O.
What is the InChIKey of 3-hydroxy-2-methylhex-5-enoic acid?
The InChIKey is LSMFMBLIHAWXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-6(8)5(2)7(9)10/h3,5-6,8H,1,4H2,2H3,(H,9,10).
What are the key properties of 3-hydroxy-2-methylhex-5-enoic acid?
3-hydroxy-2-methylhex-5-enoic acid has a molecular weight of 144.17 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylhex-5-enoic acid is sourced from PubChem (CID 174792452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).