1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate

C25H40O4 — CID 91703338

IUPAC1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1ccccc1C
InChIInChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-14-20-28-24(26)18-15-19-25(27)29-21-23-17-13-12-16-22(23)2/h12-13,16-17H,3-11,14-15,18-21H2,1-2H3
InChIKeyYHXCOOOCNLCOJA-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.67
Rot. Bonds17

About 1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate

1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate (PubChem CID 91703338) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
PubChem CID91703338
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1ccccc1C
InChIInChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-14-20-28-24(26)18-15-19-25(27)29-21-23-17-13-12-16-22(23)2/h12-13,16-17H,3-11,14-15,18-21H2,1-2H3
InChIKeyYHXCOOOCNLCOJA-UHFFFAOYSA-N
XLogP6.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate 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

bis[(2-methylphenyl)methyl] pentanedioate
CID 91703351
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate
CID 91708194
10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate
CID 91729090
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717
1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91702598
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
4-O-benzyl 1-O-octyl butanedioate
CID 528266
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate?
The IUPAC name of 1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate (CID 91703338) is 1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate.
What is the SMILES notation for 1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate?
The canonical SMILES for 1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate is CCCCCCCCCCCCOC(=O)CCCC(=O)OCc1ccccc1C.
What is the InChIKey of 1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate?
The InChIKey is YHXCOOOCNLCOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-14-20-28-24(26)18-15-19-25(27)29-21-23-17-13-12-16-22(23)2/h12-13,16-17H,3-11,14-15,18-21H2,1-2H3.
What are the key properties of 1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate?
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate has a molecular weight of 404.59 g/mol, XLogP of 6.67, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate is sourced from PubChem (CID 91703338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).