3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid

C9H14O5 — CID 101414422

IUPAC3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid
SMILESC/C=C(\CO)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H14O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,7,10H,3-5H2,1H3,(H,11,12)(H,13,14)/b6-2+
InChIKeyFUMUSIMACHNZQF-QHHAFSJGSA-N
MW202.21 g/mol
LogP0.49
Rot. Bonds6

About 3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid

3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid (PubChem CID 101414422) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid.

Molecular Properties

Compound Name3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid
PubChem CID101414422
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid
SMILESC/C=C(\CO)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H14O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,7,10H,3-5H2,1H3,(H,11,12)(H,13,14)/b6-2+
InChIKeyFUMUSIMACHNZQF-QHHAFSJGSA-N
XLogP0.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid?
The IUPAC name of 3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid (CID 101414422) is 3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid.
What is the SMILES notation for 3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid?
The canonical SMILES for 3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid is C/C=C(\CO)C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid?
The InChIKey is FUMUSIMACHNZQF-QHHAFSJGSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,7,10H,3-5H2,1H3,(H,11,12)(H,13,14)/b6-2+.
What are the key properties of 3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid?
3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid has a molecular weight of 202.21 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid is sourced from PubChem (CID 101414422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).