2-[(E)-prop-1-enyl]propanedioic acid;hydrate

C6H10O5 — CID 172795597

IUPAC2-[(E)-prop-1-enyl]propanedioic acid;hydrate
SMILESC/C=C/C(C(=O)O)C(=O)O.O
InChIInChI=1S/C6H8O4.H2O/c1-2-3-4(5(7)8)6(9)10;/h2-4H,1H3,(H,7,8)(H,9,10);1H2/b3-2+;
InChIKeyQDUAVGDZNBWCEE-SQQVDAMQSA-N
MW162.14 g/mol
LogP-0.48
Rot. Bonds3

About 2-[(E)-prop-1-enyl]propanedioic acid;hydrate

2-[(E)-prop-1-enyl]propanedioic acid;hydrate (PubChem CID 172795597) has the molecular formula C6H10O5 and a molecular weight of 162.14 g/mol. Its IUPAC name is 2-[(E)-prop-1-enyl]propanedioic acid;hydrate.

Molecular Properties

Compound Name2-[(E)-prop-1-enyl]propanedioic acid;hydrate
PubChem CID172795597
Molecular FormulaC6H10O5
Molecular Weight162.14 g/mol
Exact Mass162.05
IUPAC Name2-[(E)-prop-1-enyl]propanedioic acid;hydrate
SMILESC/C=C/C(C(=O)O)C(=O)O.O
InChIInChI=1S/C6H8O4.H2O/c1-2-3-4(5(7)8)6(9)10;/h2-4H,1H3,(H,7,8)(H,9,10);1H2/b3-2+;
InChIKeyQDUAVGDZNBWCEE-SQQVDAMQSA-N
XLogP-0.48
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-prop-1-enyl]propanedioic acid;hydrate?
The IUPAC name of 2-[(E)-prop-1-enyl]propanedioic acid;hydrate (CID 172795597) is 2-[(E)-prop-1-enyl]propanedioic acid;hydrate.
What is the SMILES notation for 2-[(E)-prop-1-enyl]propanedioic acid;hydrate?
The canonical SMILES for 2-[(E)-prop-1-enyl]propanedioic acid;hydrate is C/C=C/C(C(=O)O)C(=O)O.O.
What is the InChIKey of 2-[(E)-prop-1-enyl]propanedioic acid;hydrate?
The InChIKey is QDUAVGDZNBWCEE-SQQVDAMQSA-N. The full InChI is InChI=1S/C6H8O4.H2O/c1-2-3-4(5(7)8)6(9)10;/h2-4H,1H3,(H,7,8)(H,9,10);1H2/b3-2+;.
What are the key properties of 2-[(E)-prop-1-enyl]propanedioic acid;hydrate?
2-[(E)-prop-1-enyl]propanedioic acid;hydrate has a molecular weight of 162.14 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-prop-1-enyl]propanedioic acid;hydrate is sourced from PubChem (CID 172795597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).