1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate

C24H46O5 — CID 153438598

IUPAC1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)C(=O)OCCO
InChIInChI=1S/C24H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28-23(26)22(2)24(27)29-21-19-25/h22,25H,3-21H2,1-2H3
InChIKeyQEZXZZNVSMZCJU-UHFFFAOYSA-N
MW414.63 g/mol
LogP5.96
Rot. Bonds21

About 1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate

1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate (PubChem CID 153438598) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate
PubChem CID153438598
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Name1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)C(=O)OCCO
InChIInChI=1S/C24H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28-23(26)22(2)24(27)29-21-19-25/h22,25H,3-21H2,1-2H3
InChIKeyQEZXZZNVSMZCJU-UHFFFAOYSA-N
XLogP5.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-heptyl 3-O-methyl 2-methylpropanedioate
CID 57077304
heptyl 2-methyl-3-oxobutanoate
CID 176903126
2-hydroxyethyl nonyl carbonate
CID 87512716
hexyl 2-hydroxyethyl carbonate
CID 57493507
octadecyl 3-chloro-2-methyl-3-oxopropanoate
CID 88619746
tridecyl 2,3-dihydroxypropanoate
CID 141488973
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
heptadecyl (2S)-2-aminopropanoate
CID 122384608
heptyl 2-aminopropanoate
CID 14657662
1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate
CID 170431173

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate (CID 153438598) is 1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)C(=O)OCCO.
What is the InChIKey of 1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate?
The InChIKey is QEZXZZNVSMZCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28-23(26)22(2)24(27)29-21-19-25/h22,25H,3-21H2,1-2H3.
What are the key properties of 1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate?
1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate has a molecular weight of 414.63 g/mol, XLogP of 5.96, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate is sourced from PubChem (CID 153438598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).