ethene;propanedioic acid

C7H12O4 — CID 159912302

IUPACethene;propanedioic acid
SMILESC=C.C=C.O=C(O)CC(=O)O
InChIInChI=1S/C3H4O4.2C2H4/c4-2(5)1-3(6)7;2*1-2/h1H2,(H,4,5)(H,6,7);2*1-2H2
InChIKeyNXIIQNMVUOFSRX-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.15
Rot. Bonds2

About ethene;propanedioic acid

ethene;propanedioic acid (PubChem CID 159912302) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is ethene;propanedioic acid.

Molecular Properties

Compound Nameethene;propanedioic acid
PubChem CID159912302
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Nameethene;propanedioic acid
SMILESC=C.C=C.O=C(O)CC(=O)O
InChIInChI=1S/C3H4O4.2C2H4/c4-2(5)1-3(6)7;2*1-2/h1H2,(H,4,5)(H,6,7);2*1-2H2
InChIKeyNXIIQNMVUOFSRX-UHFFFAOYSA-N
XLogP1.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.15
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 ethene;propanedioic acid?
The IUPAC name of ethene;propanedioic acid (CID 159912302) is ethene;propanedioic acid.
What is the SMILES notation for ethene;propanedioic acid?
The canonical SMILES for ethene;propanedioic acid is C=C.C=C.O=C(O)CC(=O)O.
What is the InChIKey of ethene;propanedioic acid?
The InChIKey is NXIIQNMVUOFSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O4.2C2H4/c4-2(5)1-3(6)7;2*1-2/h1H2,(H,4,5)(H,6,7);2*1-2H2.
What are the key properties of ethene;propanedioic acid?
ethene;propanedioic acid has a molecular weight of 160.17 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;propanedioic acid is sourced from PubChem (CID 159912302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).