3,8-dihydroxy-2-methylideneoctanoic acid

C9H16O4 — CID 57063055

IUPAC3,8-dihydroxy-2-methylideneoctanoic acid
SMILESC=C(C(=O)O)C(O)CCCCCO
InChIInChI=1S/C9H16O4/c1-7(9(12)13)8(11)5-3-2-4-6-10/h8,10-11H,1-6H2,(H,12,13)
InChIKeyWAXJJCCFAVOYLF-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.54
Rot. Bonds7

About 3,8-dihydroxy-2-methylideneoctanoic acid

3,8-dihydroxy-2-methylideneoctanoic acid (PubChem CID 57063055) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3,8-dihydroxy-2-methylideneoctanoic acid.

Molecular Properties

Compound Name3,8-dihydroxy-2-methylideneoctanoic acid
PubChem CID57063055
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3,8-dihydroxy-2-methylideneoctanoic acid
SMILESC=C(C(=O)O)C(O)CCCCCO
InChIInChI=1S/C9H16O4/c1-7(9(12)13)8(11)5-3-2-4-6-10/h8,10-11H,1-6H2,(H,12,13)
InChIKeyWAXJJCCFAVOYLF-UHFFFAOYSA-N
XLogP0.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,22-dihydroxy-2-methylidenedocosanoic acid
CID 155224872
3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid
CID 87290223
2,10-dihydroxydecanoic acid
CID 23158566
4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid
CID 57180558
3,4-dihydroxy-2-methylidenebutanoic acid
CID 14312131
2,18-dihydroxyoctadecanoic acid;sulfuric acid
CID 175211689
3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid
CID 22915562
heptane-1,7-diol;oxalic acid
CID 175705321
bis(2-methylprop-2-enoic acid);octane-1,8-diol
CID 87149429
4,7-dihydroxy-2,3-dimethylhept-2-enoic acid
CID 57100765
2,5,16-trihydroxyhexadecanoic acid
CID 19591822
3-hydroxy-2-methylidenepentanoic acid
CID 15082519

Frequently Asked Questions

What is the IUPAC name of 3,8-dihydroxy-2-methylideneoctanoic acid?
The IUPAC name of 3,8-dihydroxy-2-methylideneoctanoic acid (CID 57063055) is 3,8-dihydroxy-2-methylideneoctanoic acid.
What is the SMILES notation for 3,8-dihydroxy-2-methylideneoctanoic acid?
The canonical SMILES for 3,8-dihydroxy-2-methylideneoctanoic acid is C=C(C(=O)O)C(O)CCCCCO.
What is the InChIKey of 3,8-dihydroxy-2-methylideneoctanoic acid?
The InChIKey is WAXJJCCFAVOYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(9(12)13)8(11)5-3-2-4-6-10/h8,10-11H,1-6H2,(H,12,13).
What are the key properties of 3,8-dihydroxy-2-methylideneoctanoic acid?
3,8-dihydroxy-2-methylideneoctanoic acid has a molecular weight of 188.22 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydroxy-2-methylideneoctanoic acid is sourced from PubChem (CID 57063055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).