4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate

C10H17ClO4 — CID 87737333

IUPAC4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOCC(O)CCl
InChIInChI=1S/C10H17ClO4/c1-2-10(13)15-6-4-3-5-14-8-9(12)7-11/h2,9,12H,1,3-8H2
InChIKeyTYYVSOZCAOOVOS-UHFFFAOYSA-N
MW236.69 g/mol
LogP1.11
Rot. Bonds9

About 4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate

4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate (PubChem CID 87737333) has the molecular formula C10H17ClO4 and a molecular weight of 236.69 g/mol. Its IUPAC name is 4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate.

Molecular Properties

Compound Name4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
PubChem CID87737333
Molecular FormulaC10H17ClO4
Molecular Weight236.69 g/mol
Exact Mass236.08
IUPAC Name4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOCC(O)CCl
InChIInChI=1S/C10H17ClO4/c1-2-10(13)15-6-4-3-5-14-8-9(12)7-11/h2,9,12H,1,3-8H2
InChIKeyTYYVSOZCAOOVOS-UHFFFAOYSA-N
XLogP1.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5-chloro-4-hydroxypentyl) prop-2-enoate
CID 173355763
(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine
CID 87225254
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
6-(hydroxymethoxy)hexyl prop-2-enoate
CID 130426274
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 3-(3-hex-5-enoxy-2-hydroxypropoxy)-2,2-dimethylpropanoate
CID 146525602
4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 122376471
2-[2-[2-[6-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 101134249
4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 134465338

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate?
The IUPAC name of 4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate (CID 87737333) is 4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate.
What is the SMILES notation for 4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate?
The canonical SMILES for 4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate is C=CC(=O)OCCCCOCC(O)CCl.
What is the InChIKey of 4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate?
The InChIKey is TYYVSOZCAOOVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO4/c1-2-10(13)15-6-4-3-5-14-8-9(12)7-11/h2,9,12H,1,3-8H2.
What are the key properties of 4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate?
4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate has a molecular weight of 236.69 g/mol, XLogP of 1.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate is sourced from PubChem (CID 87737333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).