3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid

C12H14O7 — CID 87098714

IUPAC3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid
SMILESC=CC(CC(=O)O)C(=O)OC(=O)C(C=C)CC(=O)O
InChIInChI=1S/C12H14O7/c1-3-7(5-9(13)14)11(17)19-12(18)8(4-2)6-10(15)16/h3-4,7-8H,1-2,5-6H2,(H,13,14)(H,15,16)
InChIKeyVOGAJDQBKFCQFA-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.61
Rot. Bonds8

About 3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid

3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid (PubChem CID 87098714) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid.

Molecular Properties

Compound Name3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid
PubChem CID87098714
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid
SMILESC=CC(CC(=O)O)C(=O)OC(=O)C(C=C)CC(=O)O
InChIInChI=1S/C12H14O7/c1-3-7(5-9(13)14)11(17)19-12(18)8(4-2)6-10(15)16/h3-4,7-8H,1-2,5-6H2,(H,13,14)(H,15,16)
InChIKeyVOGAJDQBKFCQFA-UHFFFAOYSA-N
XLogP0.61
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Ethenylbutanedioic acid
CID 14325576
Butenylsuccinic acid
CID 53797676
2-Pent-1-enylbutanedioic acid
CID 85451754
4-Oxo-4-pent-4-enoxy-2-(trifluoromethyl)butanoic acid
CID 58128076
Dimethyl 2-ethenylbutanedioate
CID 14176387
Ethyl 3-(hydroxymethyl)pent-4-enoate
CID 134853061
2-(2-Methoxy-2-oxoethyl)-2-methylbut-3-enoic acid
CID 134917055
3-Methoxycarbonyl-2,2-dimethylpent-4-enoic acid
CID 101805755
2,3-Bis(ethenyl)butanedioic acid
CID 12914645
2-(But-1-en-1-yl)butanedioic acid
CID 14325578
2,2-Bis(ethenyl)butanedioic acid
CID 19008517
2-[(E)-but-1-enyl]-3-methylbutanedioic acid
CID 21482433

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid?
The IUPAC name of 3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid (CID 87098714) is 3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid.
What is the SMILES notation for 3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid?
The canonical SMILES for 3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid is C=CC(CC(=O)O)C(=O)OC(=O)C(C=C)CC(=O)O.
What is the InChIKey of 3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid?
The InChIKey is VOGAJDQBKFCQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-3-7(5-9(13)14)11(17)19-12(18)8(4-2)6-10(15)16/h3-4,7-8H,1-2,5-6H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid?
3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid has a molecular weight of 270.24 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethyl)but-3-enoyloxycarbonyl]pent-4-enoic acid is sourced from PubChem (CID 87098714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).