2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate

C18H36O6 — CID 157244927

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCC.OCC(CO)(CO)CO
InChIInChI=1S/C13H24O2.C5H12O4/c1-4-5-6-7-8-9-10-11-15-13(14)12(2)3;6-1-5(2-7,3-8)4-9/h2,4-11H2,1,3H3;6-9H,1-4H2
InChIKeyAVQLYFCGIFLTTA-UHFFFAOYSA-N
MW348.48 g/mol
LogP1.80
Rot. Bonds13

About 2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate

2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate (PubChem CID 157244927) has the molecular formula C18H36O6 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate
PubChem CID157244927
Molecular FormulaC18H36O6
Molecular Weight348.48 g/mol
Exact Mass348.25
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCC.OCC(CO)(CO)CO
InChIInChI=1S/C13H24O2.C5H12O4/c1-4-5-6-7-8-9-10-11-15-13(14)12(2)3;6-1-5(2-7,3-8)4-9/h2,4-11H2,1,3H3;6-9H,1-4H2
InChIKeyAVQLYFCGIFLTTA-UHFFFAOYSA-N
XLogP1.80
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butan-1-ol;heptyl 2-methylprop-2-enoate
CID 118690093
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate (CID 157244927) is 2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCC.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate?
The InChIKey is AVQLYFCGIFLTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.C5H12O4/c1-4-5-6-7-8-9-10-11-15-13(14)12(2)3;6-1-5(2-7,3-8)4-9/h2,4-11H2,1,3H3;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate?
2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate has a molecular weight of 348.48 g/mol, XLogP of 1.80, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate is sourced from PubChem (CID 157244927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).