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

C23H36O4 — CID 91703763

IUPAC10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C23H36O4/c1-3-4-11-18-26-22(24)12-9-7-5-6-8-10-13-23(25)27-19-21-16-14-20(2)15-17-21/h14-17H,3-13,18-19H2,1-2H3
InChIKeyFCWJOVCBVWSVHX-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.89
Rot. Bonds15

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

10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate (PubChem CID 91703763) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate.

Molecular Properties

Compound Name10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
PubChem CID91703763
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C23H36O4/c1-3-4-11-18-26-22(24)12-9-7-5-6-8-10-13-23(25)27-19-21-16-14-20(2)15-17-21/h14-17H,3-13,18-19H2,1-2H3
InChIKeyFCWJOVCBVWSVHX-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.89
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

1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
CID 91732980
4-O-benzyl 1-O-octyl butanedioate
CID 528266
(4-propylphenyl)methyl decanoate
CID 23119708
benzyl heptadecanoate
CID 522569
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448

Frequently Asked Questions

What is the IUPAC name of 10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate?
The IUPAC name of 10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate (CID 91703763) is 10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate.
What is the SMILES notation for 10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate?
The canonical SMILES for 10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate is CCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(C)cc1.
What is the InChIKey of 10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate?
The InChIKey is FCWJOVCBVWSVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-3-4-11-18-26-22(24)12-9-7-5-6-8-10-13-23(25)27-19-21-16-14-20(2)15-17-21/h14-17H,3-13,18-19H2,1-2H3.
What are the key properties of 10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate?
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate has a molecular weight of 376.54 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate is sourced from PubChem (CID 91703763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).