3-hydroxypropyl 2-(chloromethyl)prop-2-enoate

C7H11ClO3 — CID 54080773

IUPAC3-hydroxypropyl 2-(chloromethyl)prop-2-enoate
SMILESC=C(CCl)C(=O)OCCCO
InChIInChI=1S/C7H11ClO3/c1-6(5-8)7(10)11-4-2-3-9/h9H,1-5H2
InChIKeyMMYNDEIFYJYKKM-UHFFFAOYSA-N
MW178.61 g/mol
LogP0.71
Rot. Bonds5

About 3-hydroxypropyl 2-(chloromethyl)prop-2-enoate

3-hydroxypropyl 2-(chloromethyl)prop-2-enoate (PubChem CID 54080773) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is 3-hydroxypropyl 2-(chloromethyl)prop-2-enoate.

Molecular Properties

Compound Name3-hydroxypropyl 2-(chloromethyl)prop-2-enoate
PubChem CID54080773
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name3-hydroxypropyl 2-(chloromethyl)prop-2-enoate
SMILESC=C(CCl)C(=O)OCCCO
InChIInChI=1S/C7H11ClO3/c1-6(5-8)7(10)11-4-2-3-9/h9H,1-5H2
InChIKeyMMYNDEIFYJYKKM-UHFFFAOYSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

3-hydroxypropyl 2-methylidenebutanoate
CID 54326039
pentyl 2-(chloromethyl)prop-2-enoate
CID 87575368
3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate
CID 54006247
3-hydroxypropyl 2-(2-hydroxyethoxy)prop-2-enoate
CID 174525354
2-cyanoethyl 2-(chloromethyl)prop-2-enoate
CID 23382009
4-hydroxybutyl 2-aminoprop-2-enoate
CID 141230887
6-(5-hydroxy-2-methylidenepentanoyl)oxy-2-methylidenehexanoic acid
CID 57278988
1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate
CID 140998471
3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate
CID 57064243
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-(chloromethyl)prop-2-enoate?
The IUPAC name of 3-hydroxypropyl 2-(chloromethyl)prop-2-enoate (CID 54080773) is 3-hydroxypropyl 2-(chloromethyl)prop-2-enoate.
What is the SMILES notation for 3-hydroxypropyl 2-(chloromethyl)prop-2-enoate?
The canonical SMILES for 3-hydroxypropyl 2-(chloromethyl)prop-2-enoate is C=C(CCl)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2-(chloromethyl)prop-2-enoate?
The InChIKey is MMYNDEIFYJYKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-6(5-8)7(10)11-4-2-3-9/h9H,1-5H2.
What are the key properties of 3-hydroxypropyl 2-(chloromethyl)prop-2-enoate?
3-hydroxypropyl 2-(chloromethyl)prop-2-enoate has a molecular weight of 178.61 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-(chloromethyl)prop-2-enoate is sourced from PubChem (CID 54080773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).