(E)-3-(3-chloropropoxy)prop-2-enoic acid

C6H9ClO3 — CID 55298403

IUPAC(E)-3-(3-chloropropoxy)prop-2-enoic acid
SMILESO=C(O)/C=C/OCCCCl
InChIInChI=1S/C6H9ClO3/c7-3-1-4-10-5-2-6(8)9/h2,5H,1,3-4H2,(H,8,9)/b5-2+
InChIKeyWVEKMLCBIHUGLZ-GORDUTHDSA-N
MW164.59 g/mol
LogP1.23
Rot. Bonds5

About (E)-3-(3-chloropropoxy)prop-2-enoic acid

(E)-3-(3-chloropropoxy)prop-2-enoic acid (PubChem CID 55298403) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is (E)-3-(3-chloropropoxy)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-chloropropoxy)prop-2-enoic acid
PubChem CID55298403
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name(E)-3-(3-chloropropoxy)prop-2-enoic acid
SMILESO=C(O)/C=C/OCCCCl
InChIInChI=1S/C6H9ClO3/c7-3-1-4-10-5-2-6(8)9/h2,5H,1,3-4H2,(H,8,9)/b5-2+
InChIKeyWVEKMLCBIHUGLZ-GORDUTHDSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloropropoxy)acetic acid
CID 19745372
5-methoxypenta-2,4-dienoic acid
CID 54531073
(E)-3-butoxyprop-2-enoyl chloride
CID 18183470
ethanol;3-ethoxyprop-2-enoic acid
CID 173210904
ethanol;3-ethoxyprop-2-enoic acid
CID 173050245
(E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid
CID 135219798
butyl 3-butoxyprop-2-enoate
CID 54529096
CID 88648696
CID 88648696
3-(2-phenylsulfanylethoxy)prop-2-enoic acid
CID 54131927
3-butoxyprop-2-enamide
CID 54167422
3-(3-chloropropoxy)propanoic acid
CID 139466020
1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid
CID 174296166

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloropropoxy)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-chloropropoxy)prop-2-enoic acid (CID 55298403) is (E)-3-(3-chloropropoxy)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-chloropropoxy)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-chloropropoxy)prop-2-enoic acid is O=C(O)/C=C/OCCCCl.
What is the InChIKey of (E)-3-(3-chloropropoxy)prop-2-enoic acid?
The InChIKey is WVEKMLCBIHUGLZ-GORDUTHDSA-N. The full InChI is InChI=1S/C6H9ClO3/c7-3-1-4-10-5-2-6(8)9/h2,5H,1,3-4H2,(H,8,9)/b5-2+.
What are the key properties of (E)-3-(3-chloropropoxy)prop-2-enoic acid?
(E)-3-(3-chloropropoxy)prop-2-enoic acid has a molecular weight of 164.59 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloropropoxy)prop-2-enoic acid is sourced from PubChem (CID 55298403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).