1-O-methyl 4-O-octadecyl 2-methylbutanedioate

C24H46O4 — CID 66548315

IUPAC1-O-methyl 4-O-octadecyl 2-methylbutanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C(=O)OC
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-23(25)21-22(2)24(26)27-3/h22H,4-21H2,1-3H3
InChIKeyKFSNKMHTVMMOSP-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.99
Rot. Bonds20

About 1-O-methyl 4-O-octadecyl 2-methylbutanedioate

1-O-methyl 4-O-octadecyl 2-methylbutanedioate (PubChem CID 66548315) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 1-O-methyl 4-O-octadecyl 2-methylbutanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-octadecyl 2-methylbutanedioate
PubChem CID66548315
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name1-O-methyl 4-O-octadecyl 2-methylbutanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C(=O)OC
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-23(25)21-22(2)24(26)27-3/h22H,4-21H2,1-3H3
InChIKeyKFSNKMHTVMMOSP-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-methyl 4-O-octadecyl 2-methylbutanedioate 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

4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
nonyl 3-methylbutanoate
CID 5463914
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
dodecyl 3-hydroxybutanoate
CID 18955122
1-O-heptyl 3-O-methyl 2-methylpropanedioate
CID 57077304
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304
dioctyl propanedioate;titanium
CID 174779164
octyl 4-methyl-3-oxopentanoate
CID 141473290
hexyl 3-(hexoxycarbonylamino)butanoate
CID 91729746

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-octadecyl 2-methylbutanedioate?
The IUPAC name of 1-O-methyl 4-O-octadecyl 2-methylbutanedioate (CID 66548315) is 1-O-methyl 4-O-octadecyl 2-methylbutanedioate.
What is the SMILES notation for 1-O-methyl 4-O-octadecyl 2-methylbutanedioate?
The canonical SMILES for 1-O-methyl 4-O-octadecyl 2-methylbutanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CC(C)C(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-octadecyl 2-methylbutanedioate?
The InChIKey is KFSNKMHTVMMOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-23(25)21-22(2)24(26)27-3/h22H,4-21H2,1-3H3.
What are the key properties of 1-O-methyl 4-O-octadecyl 2-methylbutanedioate?
1-O-methyl 4-O-octadecyl 2-methylbutanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.99, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-octadecyl 2-methylbutanedioate is sourced from PubChem (CID 66548315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).