2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid

C13H14O8 — CID 174878270

IUPAC2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid
SMILESCC=CCC(C(=O)O)=C(C)C(=O)O.O=C(O)C#CC(=O)O
InChIInChI=1S/C9H12O4.C4H2O4/c1-3-4-5-7(9(12)13)6(2)8(10)11;5-3(6)1-2-4(7)8/h3-4H,5H2,1-2H3,(H,10,11)(H,12,13);(H,5,6)(H,7,8)
InChIKeyPXZJOHMKXNTUBM-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.60
Rot. Bonds4

About 2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid

2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid (PubChem CID 174878270) has the molecular formula C13H14O8 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid.

Molecular Properties

Compound Name2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid
PubChem CID174878270
Molecular FormulaC13H14O8
Molecular Weight298.25 g/mol
Exact Mass298.07
IUPAC Name2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid
SMILESCC=CCC(C(=O)O)=C(C)C(=O)O.O=C(O)C#CC(=O)O
InChIInChI=1S/C9H12O4.C4H2O4/c1-3-4-5-7(9(12)13)6(2)8(10)11;5-3(6)1-2-4(7)8/h3-4H,5H2,1-2H3,(H,10,11)(H,12,13);(H,5,6)(H,7,8)
InChIKeyPXZJOHMKXNTUBM-UHFFFAOYSA-N
XLogP0.60
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid
CID 175382528
2-ethylidenehex-4-enoic acid
CID 154267649
(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid
CID 139815489
2-hex-3-enyl-3-methylbut-2-enedioic acid
CID 175540472
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
2-methylhexa-1,4-dien-1-one
CID 91379778
4-oxopent-2-ynoic acid
CID 57311770
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(E)-pent-3-enoyl chloride
CID 6442180
buta-1,3-diene;(E)-pent-3-enoic acid
CID 140509123
(Z)-2-methyl-3-non-8-enylbut-2-enedioic acid
CID 71719769
2-(5-fluoropentyl)-3-methylbut-2-enedioic acid
CID 123689432

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid?
The IUPAC name of 2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid (CID 174878270) is 2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid.
What is the SMILES notation for 2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid?
The canonical SMILES for 2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid is CC=CCC(C(=O)O)=C(C)C(=O)O.O=C(O)C#CC(=O)O.
What is the InChIKey of 2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid?
The InChIKey is PXZJOHMKXNTUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.C4H2O4/c1-3-4-5-7(9(12)13)6(2)8(10)11;5-3(6)1-2-4(7)8/h3-4H,5H2,1-2H3,(H,10,11)(H,12,13);(H,5,6)(H,7,8).
What are the key properties of 2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid?
2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid has a molecular weight of 298.25 g/mol, XLogP of 0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid is sourced from PubChem (CID 174878270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).