but-3-enoic acid;dichloromethane

C5H8Cl2O2 — CID 174886985

IUPACbut-3-enoic acid;dichloromethane
SMILESC=CCC(=O)O.ClCCl
InChIInChI=1S/C4H6O2.CH2Cl2/c1-2-3-4(5)6;2-1-3/h2H,1,3H2,(H,5,6);1H2
InChIKeySHHZAFBSVXAMIN-UHFFFAOYSA-N
MW171.02 g/mol
LogP2.07
Rot. Bonds2

About but-3-enoic acid;dichloromethane

but-3-enoic acid;dichloromethane (PubChem CID 174886985) has the molecular formula C5H8Cl2O2 and a molecular weight of 171.02 g/mol. Its IUPAC name is but-3-enoic acid;dichloromethane.

Molecular Properties

Compound Namebut-3-enoic acid;dichloromethane
PubChem CID174886985
Molecular FormulaC5H8Cl2O2
Molecular Weight171.02 g/mol
Exact Mass169.99
IUPAC Namebut-3-enoic acid;dichloromethane
SMILESC=CCC(=O)O.ClCCl
InChIInChI=1S/C4H6O2.CH2Cl2/c1-2-3-4(5)6;2-1-3/h2H,1,3H2,(H,5,6);1H2
InChIKeySHHZAFBSVXAMIN-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.02
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-amino-2-ethylbutanoic acid;but-3-enoic acid
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Frequently Asked Questions

What is the IUPAC name of but-3-enoic acid;dichloromethane?
The IUPAC name of but-3-enoic acid;dichloromethane (CID 174886985) is but-3-enoic acid;dichloromethane.
What is the SMILES notation for but-3-enoic acid;dichloromethane?
The canonical SMILES for but-3-enoic acid;dichloromethane is C=CCC(=O)O.ClCCl.
What is the InChIKey of but-3-enoic acid;dichloromethane?
The InChIKey is SHHZAFBSVXAMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.CH2Cl2/c1-2-3-4(5)6;2-1-3/h2H,1,3H2,(H,5,6);1H2.
What are the key properties of but-3-enoic acid;dichloromethane?
but-3-enoic acid;dichloromethane has a molecular weight of 171.02 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoic acid;dichloromethane is sourced from PubChem (CID 174886985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).