(1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate

C28H50O6 — CID 142608065

IUPAC(1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate
SMILESC=CC(=O)OC(O)(CCCCCCCCCCCCCCCCCCCCCO)OC(=O)C=C
InChIInChI=1S/C28H50O6/c1-3-26(30)33-28(32,34-27(31)4-2)24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-29/h3-4,29,32H,1-2,5-25H2
InChIKeyKXTFCXHHBCBUHW-UHFFFAOYSA-N
MW482.70 g/mol
LogP6.89
Rot. Bonds25

About (1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate

(1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate (PubChem CID 142608065) has the molecular formula C28H50O6 and a molecular weight of 482.70 g/mol. Its IUPAC name is (1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate.

Molecular Properties

Compound Name(1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate
PubChem CID142608065
Molecular FormulaC28H50O6
Molecular Weight482.70 g/mol
Exact Mass482.36
IUPAC Name(1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate
SMILESC=CC(=O)OC(O)(CCCCCCCCCCCCCCCCCCCCCO)OC(=O)C=C
InChIInChI=1S/C28H50O6/c1-3-26(30)33-28(32,34-27(31)4-2)24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-29/h3-4,29,32H,1-2,5-25H2
InChIKeyKXTFCXHHBCBUHW-UHFFFAOYSA-N
XLogP6.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(1,6-dihydroxy-1-prop-2-enoyloxyhexyl) 2-(trichloromethyl)prop-2-enoate
CID 139788317
(1,12-dihydroxy-1-prop-2-enoyloxytetradecyl) prop-2-enoate
CID 154691680
(8-hydroxy-4-methyloctan-4-yl) prop-2-enoate
CID 174476432
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
19-hydroxynonadecyl prop-2-enoate
CID 20625688
[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate
CID 139630906
calcium;hydride;4-hydroxybutyl prop-2-enoate
CID 175269190
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323

Frequently Asked Questions

What is the IUPAC name of (1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate?
The IUPAC name of (1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate (CID 142608065) is (1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate.
What is the SMILES notation for (1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate?
The canonical SMILES for (1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate is C=CC(=O)OC(O)(CCCCCCCCCCCCCCCCCCCCCO)OC(=O)C=C.
What is the InChIKey of (1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate?
The InChIKey is KXTFCXHHBCBUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O6/c1-3-26(30)33-28(32,34-27(31)4-2)24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-29/h3-4,29,32H,1-2,5-25H2.
What are the key properties of (1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate?
(1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate has a molecular weight of 482.70 g/mol, XLogP of 6.89, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,22-dihydroxy-1-prop-2-enoyloxydocosyl) prop-2-enoate is sourced from PubChem (CID 142608065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).