1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate

C22H34O4 — CID 91703762

IUPAC1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C22H34O4/c1-3-4-17-25-21(23)11-9-7-5-6-8-10-12-22(24)26-18-20-15-13-19(2)14-16-20/h13-16H,3-12,17-18H2,1-2H3
InChIKeyXCHVHMCLWPNDLH-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.50
Rot. Bonds14

About 1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate

1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate (PubChem CID 91703762) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate.

Molecular Properties

Compound Name1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
PubChem CID91703762
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C22H34O4/c1-3-4-17-25-21(23)11-9-7-5-6-8-10-12-22(24)26-18-20-15-13-19(2)14-16-20/h13-16H,3-12,17-18H2,1-2H3
InChIKeyXCHVHMCLWPNDLH-UHFFFAOYSA-N
XLogP5.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
CID 91732980
(4-propylphenyl)methyl decanoate
CID 23119708
10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate
CID 91735290
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
dibutyl heptadecanedioate
CID 87117348
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
benzyl heptadecanoate
CID 522569
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate
CID 91708662
4-O-benzyl 1-O-octyl butanedioate
CID 528266

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate?
The IUPAC name of 1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate (CID 91703762) is 1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate.
What is the SMILES notation for 1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate?
The canonical SMILES for 1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate is CCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(C)cc1.
What is the InChIKey of 1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate?
The InChIKey is XCHVHMCLWPNDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-4-17-25-21(23)11-9-7-5-6-8-10-12-22(24)26-18-20-15-13-19(2)14-16-20/h13-16H,3-12,17-18H2,1-2H3.
What are the key properties of 1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate?
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate has a molecular weight of 362.51 g/mol, XLogP of 5.50, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate is sourced from PubChem (CID 91703762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).