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

C22H34O4 — CID 91704298

IUPAC10-O-(3-methylphenyl) 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C22H34O4/c1-3-4-11-17-25-21(23)15-9-7-5-6-8-10-16-22(24)26-20-14-12-13-19(2)18-20/h12-14,18H,3-11,15-17H2,1-2H3
InChIKeyUZJPQSCCGLMFMY-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.75
Rot. Bonds14

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

10-O-(3-methylphenyl) 1-O-pentyl decanedioate (PubChem CID 91704298) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 10-O-(3-methylphenyl) 1-O-pentyl decanedioate.

Molecular Properties

Compound Name10-O-(3-methylphenyl) 1-O-pentyl decanedioate
PubChem CID91704298
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name10-O-(3-methylphenyl) 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C22H34O4/c1-3-4-11-17-25-21(23)15-9-7-5-6-8-10-16-22(24)26-20-14-12-13-19(2)18-20/h12-14,18H,3-11,15-17H2,1-2H3
InChIKeyUZJPQSCCGLMFMY-UHFFFAOYSA-N
XLogP5.75
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 ≤ 55.75
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

1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
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 10-O-(3-methylphenyl) 1-O-pentyl decanedioate?
The IUPAC name of 10-O-(3-methylphenyl) 1-O-pentyl decanedioate (CID 91704298) is 10-O-(3-methylphenyl) 1-O-pentyl decanedioate.
What is the SMILES notation for 10-O-(3-methylphenyl) 1-O-pentyl decanedioate?
The canonical SMILES for 10-O-(3-methylphenyl) 1-O-pentyl decanedioate is CCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(C)c1.
What is the InChIKey of 10-O-(3-methylphenyl) 1-O-pentyl decanedioate?
The InChIKey is UZJPQSCCGLMFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-4-11-17-25-21(23)15-9-7-5-6-8-10-16-22(24)26-20-14-12-13-19(2)18-20/h12-14,18H,3-11,15-17H2,1-2H3.
What are the key properties of 10-O-(3-methylphenyl) 1-O-pentyl decanedioate?
10-O-(3-methylphenyl) 1-O-pentyl decanedioate has a molecular weight of 362.51 g/mol, XLogP of 5.75, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(3-methylphenyl) 1-O-pentyl decanedioate is sourced from PubChem (CID 91704298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).