4-formylpent-4-enoic acid

C6H8O3 — CID 55298799

IUPAC4-formylpent-4-enoic acid
SMILESC=C(C=O)CCC(=O)O
InChIInChI=1S/C6H8O3/c1-5(4-7)2-3-6(8)9/h4H,1-3H2,(H,8,9)
InChIKeyYCBOIGXEWADJAX-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.61
Rot. Bonds4

About 4-formylpent-4-enoic acid

4-formylpent-4-enoic acid (PubChem CID 55298799) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 4-formylpent-4-enoic acid.

Molecular Properties

Compound Name4-formylpent-4-enoic acid
PubChem CID55298799
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name4-formylpent-4-enoic acid
SMILESC=C(C=O)CCC(=O)O
InChIInChI=1S/C6H8O3/c1-5(4-7)2-3-6(8)9/h4H,1-3H2,(H,8,9)
InChIKeyYCBOIGXEWADJAX-UHFFFAOYSA-N
XLogP0.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-7-methyl-4-methylideneocta-5,7-dienoic acid
CID 144579461
4-hydroxypent-4-enoic acid
CID 19591824
butanedioic acid;ethene
CID 87532899
ethyl 4-formylpent-4-enoate
CID 13223493
bis(butanedioic acid);carbonic acid
CID 159577506
bis(butanedioic acid);silane
CID 173419629
butanedioic acid;hydrochloride
CID 87113713
trisodium;butanedioic acid
CID 175698490
azane;butanedioic acid
CID 87070561
5-fluoro-2-methylidenepentanal
CID 156714911
butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592
2-methylidenepentanedioic acid
CID 88647821

Frequently Asked Questions

What is the IUPAC name of 4-formylpent-4-enoic acid?
The IUPAC name of 4-formylpent-4-enoic acid (CID 55298799) is 4-formylpent-4-enoic acid.
What is the SMILES notation for 4-formylpent-4-enoic acid?
The canonical SMILES for 4-formylpent-4-enoic acid is C=C(C=O)CCC(=O)O.
What is the InChIKey of 4-formylpent-4-enoic acid?
The InChIKey is YCBOIGXEWADJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-5(4-7)2-3-6(8)9/h4H,1-3H2,(H,8,9).
What are the key properties of 4-formylpent-4-enoic acid?
4-formylpent-4-enoic acid has a molecular weight of 128.13 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formylpent-4-enoic acid is sourced from PubChem (CID 55298799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).