2-prop-2-enylbutanedioate

C7H8O4-2 — CID 18008387

IUPAC2-prop-2-enylbutanedioate
SMILESC=CCC(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h2,5H,1,3-4H2,(H,8,9)(H,10,11)/p-2
InChIKeyOCXPJMSKLNNYLE-UHFFFAOYSA-L
MW156.14 g/mol
LogP-1.93
Rot. Bonds5

About 2-prop-2-enylbutanedioate

2-prop-2-enylbutanedioate (PubChem CID 18008387) has the molecular formula C7H8O4-2 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-prop-2-enylbutanedioate.

Molecular Properties

Compound Name2-prop-2-enylbutanedioate
PubChem CID18008387
Molecular FormulaC7H8O4-2
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name2-prop-2-enylbutanedioate
SMILESC=CCC(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h2,5H,1,3-4H2,(H,8,9)(H,10,11)/p-2
InChIKeyOCXPJMSKLNNYLE-UHFFFAOYSA-L
XLogP-1.93
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

gallium propane-1,2,3-tricarboxylate
CID 175397549
2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium
CID 88796133
2-hydroxypent-4-enoate
CID 23063769
dipotassium;2-ethylbutanedioate
CID 172823194
2-iodopent-4-enoate
CID 18921929
(2R)-butane-1,2,4-tricarboxylate
CID 6992751
2,5-bis(prop-2-enyl)hexanediamide
CID 121007809
(2S)-butane-1,2,4-tricarboxylate
CID 7000096
2-prop-2-enylpent-4-enethioic S-acid
CID 88624358
dipotassium;2-oct-2-enylbutanedioate
CID 138395843
dipotassium;2-[(E)-tetradec-2-enyl]butanedioate
CID 6453440
3-but-3-enylpentanedioate
CID 18461973

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylbutanedioate?
The IUPAC name of 2-prop-2-enylbutanedioate (CID 18008387) is 2-prop-2-enylbutanedioate.
What is the SMILES notation for 2-prop-2-enylbutanedioate?
The canonical SMILES for 2-prop-2-enylbutanedioate is C=CCC(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-prop-2-enylbutanedioate?
The InChIKey is OCXPJMSKLNNYLE-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h2,5H,1,3-4H2,(H,8,9)(H,10,11)/p-2.
What are the key properties of 2-prop-2-enylbutanedioate?
2-prop-2-enylbutanedioate has a molecular weight of 156.14 g/mol, XLogP of -1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylbutanedioate is sourced from PubChem (CID 18008387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).