4,7-dihydroxy-2,3-dimethylhept-2-enoic acid

C9H16O4 — CID 57100765

IUPAC4,7-dihydroxy-2,3-dimethylhept-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(O)CCCO
InChIInChI=1S/C9H16O4/c1-6(7(2)9(12)13)8(11)4-3-5-10/h8,10-11H,3-5H2,1-2H3,(H,12,13)
InChIKeyXGPVBYVKZJCWMP-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.54
Rot. Bonds5

About 4,7-dihydroxy-2,3-dimethylhept-2-enoic acid

4,7-dihydroxy-2,3-dimethylhept-2-enoic acid (PubChem CID 57100765) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4,7-dihydroxy-2,3-dimethylhept-2-enoic acid.

Molecular Properties

Compound Name4,7-dihydroxy-2,3-dimethylhept-2-enoic acid
PubChem CID57100765
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4,7-dihydroxy-2,3-dimethylhept-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(O)CCCO
InChIInChI=1S/C9H16O4/c1-6(7(2)9(12)13)8(11)4-3-5-10/h8,10-11H,3-5H2,1-2H3,(H,12,13)
InChIKeyXGPVBYVKZJCWMP-UHFFFAOYSA-N
XLogP0.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4,7-dihydroxy-2,3-dimethylhept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,13-dihydroxy-2,3-dimethyltridec-2-enoic acid
CID 57180558
3,22-dihydroxy-2-methylidenedocosanoic acid
CID 155224872
3,8-dihydroxy-2-methylideneoctanoic acid
CID 57063055
1,2,5,8-tetrahydroxyoctane-3,4-dione
CID 91545800
2,10-dihydroxydecanoic acid
CID 23158566
acetic acid;butane-1,4-diol
CID 53446412
4,7-dihydroxy-2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid)
CID 88718722
3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid
CID 87290223
(Z)-2,3,4-trimethylpent-2-enoic acid
CID 59976239
acetic acid;azane;butane-1,4-diol
CID 175568117
3,6-dihydroxy-2,2-dimethylhexanoic acid
CID 88624725
(E)-2,3,4-trimethylhex-2-enoic acid
CID 22726174

Frequently Asked Questions

What is the IUPAC name of 4,7-dihydroxy-2,3-dimethylhept-2-enoic acid?
The IUPAC name of 4,7-dihydroxy-2,3-dimethylhept-2-enoic acid (CID 57100765) is 4,7-dihydroxy-2,3-dimethylhept-2-enoic acid.
What is the SMILES notation for 4,7-dihydroxy-2,3-dimethylhept-2-enoic acid?
The canonical SMILES for 4,7-dihydroxy-2,3-dimethylhept-2-enoic acid is CC(C(=O)O)=C(C)C(O)CCCO.
What is the InChIKey of 4,7-dihydroxy-2,3-dimethylhept-2-enoic acid?
The InChIKey is XGPVBYVKZJCWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(7(2)9(12)13)8(11)4-3-5-10/h8,10-11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 4,7-dihydroxy-2,3-dimethylhept-2-enoic acid?
4,7-dihydroxy-2,3-dimethylhept-2-enoic acid has a molecular weight of 188.22 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-2,3-dimethylhept-2-enoic acid is sourced from PubChem (CID 57100765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).