1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate

C25H48O5 — CID 153438657

IUPAC1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCCO
InChIInChI=1S/C25H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-23(27)25(2,3)24(28)30-22-20-26/h26H,4-22H2,1-3H3
InChIKeyIVHOTBUULNSYNH-UHFFFAOYSA-N
MW428.65 g/mol
LogP6.35
Rot. Bonds21

About 1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate

1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate (PubChem CID 153438657) has the molecular formula C25H48O5 and a molecular weight of 428.65 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate
PubChem CID153438657
Molecular FormulaC25H48O5
Molecular Weight428.65 g/mol
Exact Mass428.35
IUPAC Name1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCCO
InChIInChI=1S/C25H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-23(27)25(2,3)24(28)30-22-20-26/h26H,4-22H2,1-3H3
InChIKeyIVHOTBUULNSYNH-UHFFFAOYSA-N
XLogP6.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 56.35
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-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
1-O-(2,2-dimethylpropyl) 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714541
1-O-(2-methylpropyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91714570
1-O-(3-methylbutyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91691712
2-hydroxyethyl nonyl carbonate
CID 87512716
hexyl 2-hydroxyethyl carbonate
CID 57493507

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate (CID 153438657) is 1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCCO.
What is the InChIKey of 1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate?
The InChIKey is IVHOTBUULNSYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-23(27)25(2,3)24(28)30-22-20-26/h26H,4-22H2,1-3H3.
What are the key properties of 1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate?
1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate has a molecular weight of 428.65 g/mol, XLogP of 6.35, 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 2,2-dimethylpropanedioate is sourced from PubChem (CID 153438657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).