2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid

C10H12O6 — CID 101281431

IUPAC2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid
SMILESC=C(C(=O)O/C=C/C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H12O6/c1-3-4-16-10(15)6(2)7(9(13)14)5-8(11)12/h3-4,7H,2,5H2,1H3,(H,11,12)(H,13,14)/b4-3+
InChIKeyHBXOPWLUEBRGLJ-ONEGZZNKSA-N
MW228.20 g/mol
LogP0.79
Rot. Bonds6

About 2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid

2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid (PubChem CID 101281431) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid.

Molecular Properties

Compound Name2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid
PubChem CID101281431
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid
SMILESC=C(C(=O)O/C=C/C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H12O6/c1-3-4-16-10(15)6(2)7(9(13)14)5-8(11)12/h3-4,7H,2,5H2,1H3,(H,11,12)(H,13,14)/b4-3+
InChIKeyHBXOPWLUEBRGLJ-ONEGZZNKSA-N
XLogP0.79
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-penta-1,3-dien-3-ylbutanedioic acid
CID 173235520
butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene
CID 159984843
1-[(E)-prop-1-enoxy]ethenol
CID 140967802
3,4-bis(pentoxycarbonyl)pent-4-enoic acid
CID 101281456
3,4-bis(hexoxycarbonyl)pent-4-enoic acid
CID 101281457
acetic acid;bis(prop-1-enyl) carbonate
CID 174787806
3-[di(hex-5-enoyl)amino]-4-oxo-4-[(E)-prop-1-enoxy]butanoic acid
CID 101320422
prop-1-enyl 2-ethylidenehexanoate
CID 141345152
2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 101281405
2-prop-1-enylbutanedioic acid;hydrochloride
CID 173011376
3-methylbutanoic acid
CID 20849036
2-prop-1-en-2-ylhex-4-enoic acid
CID 141270650

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid?
The IUPAC name of 2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid (CID 101281431) is 2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid.
What is the SMILES notation for 2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid?
The canonical SMILES for 2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid is C=C(C(=O)O/C=C/C)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid?
The InChIKey is HBXOPWLUEBRGLJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H12O6/c1-3-4-16-10(15)6(2)7(9(13)14)5-8(11)12/h3-4,7H,2,5H2,1H3,(H,11,12)(H,13,14)/b4-3+.
What are the key properties of 2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid?
2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid has a molecular weight of 228.20 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-[(E)-prop-1-enoxy]prop-1-en-2-yl]butanedioic acid is sourced from PubChem (CID 101281431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).