4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid

C10H14O5 — CID 57152148

IUPAC4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid
SMILESCC(=CC(=CCC(C)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H14O5/c1-6(9(12)13)5-8(10(14)15)4-3-7(2)11/h4-5,7,11H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKWDLZFOYKMSYLW-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.80
Rot. Bonds5

About 4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid

4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid (PubChem CID 57152148) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid.

Molecular Properties

Compound Name4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid
PubChem CID57152148
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid
SMILESCC(=CC(=CCC(C)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H14O5/c1-6(9(12)13)5-8(10(14)15)4-3-7(2)11/h4-5,7,11H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyKWDLZFOYKMSYLW-UHFFFAOYSA-N
XLogP0.80
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
5-hydroxy-2-methylhex-2-enoic acid;prop-2-enoic acid
CID 157146247
4-heptylidene-2-methylpent-2-enedioic acid
CID 88683247
7-hydroxy-2-methylocta-2,4-dienoic acid
CID 154067734
(Z)-hex-2-ene-2,5-diol
CID 12871463
(Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid
CID 103254149
5-chloro-5-hydroxy-2-methylpent-2-enoic acid
CID 57143076
4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid
CID 57099992
8-hydroxy-2-methylnon-2-enoic acid
CID 57087697
(E)-5-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 87432109
5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid
CID 141016936
(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
CID 118877849

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid?
The IUPAC name of 4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid (CID 57152148) is 4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid.
What is the SMILES notation for 4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid?
The canonical SMILES for 4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid is CC(=CC(=CCC(C)O)C(=O)O)C(=O)O.
What is the InChIKey of 4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid?
The InChIKey is KWDLZFOYKMSYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(9(12)13)5-8(10(14)15)4-3-7(2)11/h4-5,7,11H,3H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid?
4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid has a molecular weight of 214.22 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid is sourced from PubChem (CID 57152148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).