3,5-dihydroxy-3-methylpentanoic acid;ethene

C8H16O4 — CID 174870453

IUPAC3,5-dihydroxy-3-methylpentanoic acid;ethene
SMILESC=C.CC(O)(CCO)CC(=O)O
InChIInChI=1S/C6H12O4.C2H4/c1-6(10,2-3-7)4-5(8)9;1-2/h7,10H,2-4H2,1H3,(H,8,9);1-2H2
InChIKeyPAARDSFLXVPZHX-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.40
Rot. Bonds4

About 3,5-dihydroxy-3-methylpentanoic acid;ethene

3,5-dihydroxy-3-methylpentanoic acid;ethene (PubChem CID 174870453) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3,5-dihydroxy-3-methylpentanoic acid;ethene.

Molecular Properties

Compound Name3,5-dihydroxy-3-methylpentanoic acid;ethene
PubChem CID174870453
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3,5-dihydroxy-3-methylpentanoic acid;ethene
SMILESC=C.CC(O)(CCO)CC(=O)O
InChIInChI=1S/C6H12O4.C2H4/c1-6(10,2-3-7)4-5(8)9;1-2/h7,10H,2-4H2,1H3,(H,8,9);1-2H2
InChIKeyPAARDSFLXVPZHX-UHFFFAOYSA-N
XLogP0.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;3,5-dihydroxy-3-methylpentanoic acid
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CID 14831813
(3R)-3,5-dihydroxy-N,N,3-trimethylpentanamide
CID 87266925
3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid
CID 87313805
3,5-dihydroxy-3-methylpentanoate;tetramethylazanium
CID 175459408
benzene;3-hydroxy-3-methylbutanoic acid
CID 67584950
3,5-dihydroxy-3,4,4-trimethylpentanoic acid
CID 19778708
(3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid
CID 54669581
3-hydroxy-3-(trideuteriomethyl)pentanedioic acid
CID 15558722
(3S)-3,5-dihydroxy-3-methylpentanal
CID 131159898
5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid
CID 18736900

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-3-methylpentanoic acid;ethene?
The IUPAC name of 3,5-dihydroxy-3-methylpentanoic acid;ethene (CID 174870453) is 3,5-dihydroxy-3-methylpentanoic acid;ethene.
What is the SMILES notation for 3,5-dihydroxy-3-methylpentanoic acid;ethene?
The canonical SMILES for 3,5-dihydroxy-3-methylpentanoic acid;ethene is C=C.CC(O)(CCO)CC(=O)O.
What is the InChIKey of 3,5-dihydroxy-3-methylpentanoic acid;ethene?
The InChIKey is PAARDSFLXVPZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4.C2H4/c1-6(10,2-3-7)4-5(8)9;1-2/h7,10H,2-4H2,1H3,(H,8,9);1-2H2.
What are the key properties of 3,5-dihydroxy-3-methylpentanoic acid;ethene?
3,5-dihydroxy-3-methylpentanoic acid;ethene has a molecular weight of 176.21 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-3-methylpentanoic acid;ethene is sourced from PubChem (CID 174870453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).