3-carbonochloridoylpent-4-enoic acid

C6H7ClO3 — CID 174682781

IUPAC3-carbonochloridoylpent-4-enoic acid
SMILESC=CC(CC(=O)O)C(=O)Cl
InChIInChI=1S/C6H7ClO3/c1-2-4(6(7)10)3-5(8)9/h2,4H,1,3H2,(H,8,9)
InChIKeyDEYZYUYALUEYGC-UHFFFAOYSA-N
MW162.57 g/mol
LogP1.03
Rot. Bonds4

About 3-carbonochloridoylpent-4-enoic acid

3-carbonochloridoylpent-4-enoic acid (PubChem CID 174682781) has the molecular formula C6H7ClO3 and a molecular weight of 162.57 g/mol. Its IUPAC name is 3-carbonochloridoylpent-4-enoic acid.

Molecular Properties

Compound Name3-carbonochloridoylpent-4-enoic acid
PubChem CID174682781
Molecular FormulaC6H7ClO3
Molecular Weight162.57 g/mol
Exact Mass162.01
IUPAC Name3-carbonochloridoylpent-4-enoic acid
SMILESC=CC(CC(=O)O)C(=O)Cl
InChIInChI=1S/C6H7ClO3/c1-2-4(6(7)10)3-5(8)9/h2,4H,1,3H2,(H,8,9)
InChIKeyDEYZYUYALUEYGC-UHFFFAOYSA-N
XLogP1.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.57
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxycarbonylpent-4-enoic acid
CID 174635447
2-benzylbut-3-enoyl chloride
CID 11287032
(3S)-3-hydroxypent-4-enoic acid
CID 12740485
2-ethenyl-4-methylhexanedioic acid
CID 57311448
(3R)-3-(hydroxymethyl)pent-4-enoic acid
CID 55303108
2-methanethioylbutanedioic acid
CID 54270659
(4E)-3-ethenylocta-4,7-dienoic acid
CID 88742421
(3R)-3-ethenylhexanoic acid
CID 55301979
(2S)-2-ethenylhex-5-enoic acid
CID 91757260
(2R)-2-ethenylhex-5-enoic acid
CID 91757207
but-3-enoic acid;dichloromethane
CID 174886985
2-(carboxymethyl)but-3-enyl-trimethylazanium
CID 91397214

Frequently Asked Questions

What is the IUPAC name of 3-carbonochloridoylpent-4-enoic acid?
The IUPAC name of 3-carbonochloridoylpent-4-enoic acid (CID 174682781) is 3-carbonochloridoylpent-4-enoic acid.
What is the SMILES notation for 3-carbonochloridoylpent-4-enoic acid?
The canonical SMILES for 3-carbonochloridoylpent-4-enoic acid is C=CC(CC(=O)O)C(=O)Cl.
What is the InChIKey of 3-carbonochloridoylpent-4-enoic acid?
The InChIKey is DEYZYUYALUEYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO3/c1-2-4(6(7)10)3-5(8)9/h2,4H,1,3H2,(H,8,9).
What are the key properties of 3-carbonochloridoylpent-4-enoic acid?
3-carbonochloridoylpent-4-enoic acid has a molecular weight of 162.57 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonochloridoylpent-4-enoic acid is sourced from PubChem (CID 174682781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).