1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate

C19H28O4 — CID 91703811

IUPAC1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C19H28O4/c1-3-4-5-6-14-22-18(20)8-7-9-19(21)23-15-17-12-10-16(2)11-13-17/h10-13H,3-9,14-15H2,1-2H3
InChIKeyCCRSWIZYCNAHRS-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.33
Rot. Bonds11

About 1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate

1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate (PubChem CID 91703811) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
PubChem CID91703811
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C19H28O4/c1-3-4-5-6-14-22-18(20)8-7-9-19(21)23-15-17-12-10-16(2)11-13-17/h10-13H,3-9,14-15H2,1-2H3
InChIKeyCCRSWIZYCNAHRS-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.33
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-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
4-O-benzyl 1-O-octyl butanedioate
CID 528266
1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate
CID 91708662
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
CID 91732980
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
(4-propylphenyl)methyl decanoate
CID 23119708

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate?
The IUPAC name of 1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate (CID 91703811) is 1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate.
What is the SMILES notation for 1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate?
The canonical SMILES for 1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate is CCCCCCOC(=O)CCCC(=O)OCc1ccc(C)cc1.
What is the InChIKey of 1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate?
The InChIKey is CCRSWIZYCNAHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-4-5-6-14-22-18(20)8-7-9-19(21)23-15-17-12-10-16(2)11-13-17/h10-13H,3-9,14-15H2,1-2H3.
What are the key properties of 1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate?
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate has a molecular weight of 320.43 g/mol, XLogP of 4.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate is sourced from PubChem (CID 91703811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).