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

C10H17ClO3 — CID 57064243

IUPAC3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate
SMILESC=C(CCl)C(=O)OCCC(O)CCC
InChIInChI=1S/C10H17ClO3/c1-3-4-9(12)5-6-14-10(13)8(2)7-11/h9,12H,2-7H2,1H3
InChIKeyCBLAGKGEQQBAFN-UHFFFAOYSA-N
MW220.70 g/mol
LogP1.88
Rot. Bonds7

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

3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate (PubChem CID 57064243) has the molecular formula C10H17ClO3 and a molecular weight of 220.70 g/mol. Its IUPAC name is 3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate.

Molecular Properties

Compound Name3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate
PubChem CID57064243
Molecular FormulaC10H17ClO3
Molecular Weight220.70 g/mol
Exact Mass220.09
IUPAC Name3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate
SMILESC=C(CCl)C(=O)OCCC(O)CCC
InChIInChI=1S/C10H17ClO3/c1-3-4-9(12)5-6-14-10(13)8(2)7-11/h9,12H,2-7H2,1H3
InChIKeyCBLAGKGEQQBAFN-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentyl 2-(chloromethyl)prop-2-enoate
CID 87575368
bis(3-hydroxyhexyl) but-2-enedioate
CID 173404928
3-hydroxypropyl 2-(chloromethyl)prop-2-enoate
CID 54080773
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
propyl 4-hydroxy-2-methylidenepentanoate
CID 88746999
2-cyanoethyl 2-(chloromethyl)prop-2-enoate
CID 23382009
3-methylbutyl 2-methylideneoctanoate
CID 174563366
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
butyl 8,8-dihydroxy-2-methylideneoctanoate
CID 88685584
3-(oxiran-2-yl)butyl 2-methylidenebutanoate
CID 141152809

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate?
The IUPAC name of 3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate (CID 57064243) is 3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate.
What is the SMILES notation for 3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate?
The canonical SMILES for 3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate is C=C(CCl)C(=O)OCCC(O)CCC.
What is the InChIKey of 3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate?
The InChIKey is CBLAGKGEQQBAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO3/c1-3-4-9(12)5-6-14-10(13)8(2)7-11/h9,12H,2-7H2,1H3.
What are the key properties of 3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate?
3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate has a molecular weight of 220.70 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate is sourced from PubChem (CID 57064243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).