[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate

C21H36O6 — CID 140578349

IUPAC[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCCC)C(O)(O)OC(=O)C(=C)C
InChIInChI=1S/C21H36O6/c1-6-7-8-9-10-11-12-13-14-15-18(26-19(22)16(2)3)21(24,25)27-20(23)17(4)5/h18,24-25H,2,4,6-15H2,1,3,5H3
InChIKeyZDTIFGXULHTTBZ-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.15
Rot. Bonds15

About [1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate

[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate (PubChem CID 140578349) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is [1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate
PubChem CID140578349
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCCC)C(O)(O)OC(=O)C(=C)C
InChIInChI=1S/C21H36O6/c1-6-7-8-9-10-11-12-13-14-15-18(26-19(22)16(2)3)21(24,25)27-20(23)17(4)5/h18,24-25H,2,4,6-15H2,1,3,5H3
InChIKeyZDTIFGXULHTTBZ-UHFFFAOYSA-N
XLogP4.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.15
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'}

Analyze [1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-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

[1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate
CID 139929012
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
1-methoxyheptyl 2-methylprop-2-enoate
CID 140764292
(2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate
CID 87380512
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
(3-ethyl-4-methyldecan-3-yl) 2-methylprop-2-enoate
CID 164546755
8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate
CID 171483137

Frequently Asked Questions

What is the IUPAC name of [1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate (CID 140578349) is [1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCCCCCCC)C(O)(O)OC(=O)C(=C)C.
What is the InChIKey of [1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate?
The InChIKey is ZDTIFGXULHTTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-6-7-8-9-10-11-12-13-14-15-18(26-19(22)16(2)3)21(24,25)27-20(23)17(4)5/h18,24-25H,2,4,6-15H2,1,3,5H3.
What are the key properties of [1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate?
[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate has a molecular weight of 384.51 g/mol, XLogP of 4.15, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 140578349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).