(1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate

C13H17Cl3O6 — CID 139788317

IUPAC(1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate
SMILESC=CC(=O)OC(O)(CCCCCO)OC(=O)C(=C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3O6/c1-3-10(18)21-12(20,7-5-4-6-8-17)22-11(19)9(2)13(14,15)16/h3,17,20H,1-2,4-8H2
InChIKeyYPKWUJUJQHCIIN-UHFFFAOYSA-N
MW375.63 g/mol
LogP2.38
Rot. Bonds9

About (1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate

(1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate (PubChem CID 139788317) has the molecular formula C13H17Cl3O6 and a molecular weight of 375.63 g/mol. Its IUPAC name is (1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate.

Molecular Properties

Compound Name(1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate
PubChem CID139788317
Molecular FormulaC13H17Cl3O6
Molecular Weight375.63 g/mol
Exact Mass374.01
IUPAC Name(1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate
SMILESC=CC(=O)OC(O)(CCCCCO)OC(=O)C(=C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3O6/c1-3-10(18)21-12(20,7-5-4-6-8-17)22-11(19)9(2)13(14,15)16/h3,17,20H,1-2,4-8H2
InChIKeyYPKWUJUJQHCIIN-UHFFFAOYSA-N
XLogP2.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.63
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate
CID 142608065
(1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate
CID 154691680
(8-hydroxy-4-methyloctan-4-yl) prop-2-enoate
CID 174476432
[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate
CID 139630906
19-hydroxynonadecyl prop-2-enoate
CID 20625688
10-hydroxydecyl prop-2-enoate
CID 14715958
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
11-hydroxyundecyl prop-2-enoate
CID 54223498
12-hydroxydodecyl prop-2-enoate
CID 19859974
butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
CID 87815570
calcium;hydride;4-hydroxybutyl prop-2-enoate
CID 175269190
[2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate
CID 140807533

Frequently Asked Questions

What is the IUPAC name of (1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate?
The IUPAC name of (1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate (CID 139788317) is (1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate.
What is the SMILES notation for (1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate?
The canonical SMILES for (1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate is C=CC(=O)OC(O)(CCCCCO)OC(=O)C(=C)C(Cl)(Cl)Cl.
What is the InChIKey of (1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate?
The InChIKey is YPKWUJUJQHCIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3O6/c1-3-10(18)21-12(20,7-5-4-6-8-17)22-11(19)9(2)13(14,15)16/h3,17,20H,1-2,4-8H2.
What are the key properties of (1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate?
(1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate has a molecular weight of 375.63 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate is sourced from PubChem (CID 139788317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).