3,5-dihydroxy-2-methylidenehexanoic acid

C7H12O4 — CID 57105026

IUPAC3,5-dihydroxy-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(O)CC(C)O
InChIInChI=1S/C7H12O4/c1-4(8)3-6(9)5(2)7(10)11/h4,6,8-9H,2-3H2,1H3,(H,10,11)
InChIKeyQKOKMDIGOQSPJA-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.24
Rot. Bonds4

About 3,5-dihydroxy-2-methylidenehexanoic acid

3,5-dihydroxy-2-methylidenehexanoic acid (PubChem CID 57105026) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 3,5-dihydroxy-2-methylidenehexanoic acid.

Molecular Properties

Compound Name3,5-dihydroxy-2-methylidenehexanoic acid
PubChem CID57105026
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name3,5-dihydroxy-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(O)CC(C)O
InChIInChI=1S/C7H12O4/c1-4(8)3-6(9)5(2)7(10)11/h4,6,8-9H,2-3H2,1H3,(H,10,11)
InChIKeyQKOKMDIGOQSPJA-UHFFFAOYSA-N
XLogP-0.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-methylidenepentanoic acid
CID 15082519
3,4-dihydroxy-2-methylidenebutanoic acid
CID 14312131
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
(2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid
CID 177400028
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
5-methylideneheptane-2,4-diol
CID 140987994
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
3-hydroxy-2-methylidenebutanoic acid;phosphoric acid
CID 87204534
7,7,7-trifluoro-3-hydroxy-4-methyl-2-methylidene-6-(trifluoromethyl)heptanoic acid
CID 87374229
3,22-dihydroxy-2-methylidenedocosanoic acid
CID 155224872
3,8-dihydroxy-2-methylideneoctanoic acid
CID 57063055

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-methylidenehexanoic acid?
The IUPAC name of 3,5-dihydroxy-2-methylidenehexanoic acid (CID 57105026) is 3,5-dihydroxy-2-methylidenehexanoic acid.
What is the SMILES notation for 3,5-dihydroxy-2-methylidenehexanoic acid?
The canonical SMILES for 3,5-dihydroxy-2-methylidenehexanoic acid is C=C(C(=O)O)C(O)CC(C)O.
What is the InChIKey of 3,5-dihydroxy-2-methylidenehexanoic acid?
The InChIKey is QKOKMDIGOQSPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-4(8)3-6(9)5(2)7(10)11/h4,6,8-9H,2-3H2,1H3,(H,10,11).
What are the key properties of 3,5-dihydroxy-2-methylidenehexanoic acid?
3,5-dihydroxy-2-methylidenehexanoic acid has a molecular weight of 160.17 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-methylidenehexanoic acid is sourced from PubChem (CID 57105026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).