pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid

C12H20O9 — CID 88668148

IUPACpentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid
SMILESCC(=CC(O)C(O)CO)C(=O)O.O=C(O)CCCC(=O)O
InChIInChI=1S/C7H12O5.C5H8O4/c1-4(7(11)12)2-5(9)6(10)3-8;6-4(7)2-1-3-5(8)9/h2,5-6,8-10H,3H2,1H3,(H,11,12);1-3H2,(H,6,7)(H,8,9)
InChIKeyPQQAELFVCJFLGG-UHFFFAOYSA-N
MW308.28 g/mol
LogP-0.94
Rot. Bonds8

About pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid

pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid (PubChem CID 88668148) has the molecular formula C12H20O9 and a molecular weight of 308.28 g/mol. Its IUPAC name is pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Namepentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid
PubChem CID88668148
Molecular FormulaC12H20O9
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Namepentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid
SMILESCC(=CC(O)C(O)CO)C(=O)O.O=C(O)CCCC(=O)O
InChIInChI=1S/C7H12O5.C5H8O4/c1-4(7(11)12)2-5(9)6(10)3-8;6-4(7)2-1-3-5(8)9/h2,5-6,8-10H,3H2,1H3,(H,11,12);1-3H2,(H,6,7)(H,8,9)
InChIKeyPQQAELFVCJFLGG-UHFFFAOYSA-N
XLogP-0.94
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze pentanedioic acid;4,5,6-trihydroxy-2-methylhex-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

(Z)-2-methylbut-2-enedioic acid;pentanedioic acid
CID 175143944
4-hydroxy-2-methylhex-2-enedioic acid
CID 154259109
(E)-4,6-dihydroxy-2-methylhex-2-enoic acid
CID 57430856
19,20,21-trihydroxyhenicosanoic acid
CID 54189389
chloromethane;pentanedioic acid
CID 159659659
4-(hydroxymethyl)-2,5,5-trimethylhex-2-enoic acid
CID 87326471
4,14-dihydroxy-2-methyltetradec-2-enoic acid
CID 155224874
4,17-dihydroxy-2-methylheptadec-2-enoic acid
CID 57306862
4,12-dihydroxy-2-methyldodec-2-enoic acid
CID 90823727
octanoic acid;tridecane-1,2,3-triol
CID 162007847
octadecanoic acid;3,4,5-trihydroxypentan-2-one
CID 88711965
2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 174905652

Frequently Asked Questions

What is the IUPAC name of pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid?
The IUPAC name of pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid (CID 88668148) is pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid.
What is the SMILES notation for pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid?
The canonical SMILES for pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid is CC(=CC(O)C(O)CO)C(=O)O.O=C(O)CCCC(=O)O.
What is the InChIKey of pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid?
The InChIKey is PQQAELFVCJFLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5.C5H8O4/c1-4(7(11)12)2-5(9)6(10)3-8;6-4(7)2-1-3-5(8)9/h2,5-6,8-10H,3H2,1H3,(H,11,12);1-3H2,(H,6,7)(H,8,9).
What are the key properties of pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid?
pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid has a molecular weight of 308.28 g/mol, XLogP of -0.94, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentanedioic acid;4,5,6-trihydroxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 88668148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).