1-O-heptyl 10-O-(3-methylphenyl) decanedioate

C24H38O4 — CID 91704301

IUPAC1-O-heptyl 10-O-(3-methylphenyl) decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C24H38O4/c1-3-4-5-10-13-19-27-23(25)17-11-8-6-7-9-12-18-24(26)28-22-16-14-15-21(2)20-22/h14-16,20H,3-13,17-19H2,1-2H3
InChIKeyGMPKTLRBKKKJQS-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.53
Rot. Bonds16

About 1-O-heptyl 10-O-(3-methylphenyl) decanedioate

1-O-heptyl 10-O-(3-methylphenyl) decanedioate (PubChem CID 91704301) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-O-heptyl 10-O-(3-methylphenyl) decanedioate.

Molecular Properties

Compound Name1-O-heptyl 10-O-(3-methylphenyl) decanedioate
PubChem CID91704301
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name1-O-heptyl 10-O-(3-methylphenyl) decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C24H38O4/c1-3-4-5-10-13-19-27-23(25)17-11-8-6-7-9-12-18-24(26)28-22-16-14-15-21(2)20-22/h14-16,20H,3-13,17-19H2,1-2H3
InChIKeyGMPKTLRBKKKJQS-UHFFFAOYSA-N
XLogP6.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate
CID 91704175
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
CID 91707455
(3-pentanoyloxyphenyl) hexanoate
CID 91704636

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 10-O-(3-methylphenyl) decanedioate?
The IUPAC name of 1-O-heptyl 10-O-(3-methylphenyl) decanedioate (CID 91704301) is 1-O-heptyl 10-O-(3-methylphenyl) decanedioate.
What is the SMILES notation for 1-O-heptyl 10-O-(3-methylphenyl) decanedioate?
The canonical SMILES for 1-O-heptyl 10-O-(3-methylphenyl) decanedioate is CCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(C)c1.
What is the InChIKey of 1-O-heptyl 10-O-(3-methylphenyl) decanedioate?
The InChIKey is GMPKTLRBKKKJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-3-4-5-10-13-19-27-23(25)17-11-8-6-7-9-12-18-24(26)28-22-16-14-15-21(2)20-22/h14-16,20H,3-13,17-19H2,1-2H3.
What are the key properties of 1-O-heptyl 10-O-(3-methylphenyl) decanedioate?
1-O-heptyl 10-O-(3-methylphenyl) decanedioate has a molecular weight of 390.56 g/mol, XLogP of 6.53, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 10-O-(3-methylphenyl) decanedioate is sourced from PubChem (CID 91704301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).