1-O-decyl 10-O-(3-ethylphenyl) decanedioate

C28H46O4 — CID 91711606

IUPAC1-O-decyl 10-O-(3-ethylphenyl) decanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(CC)c1
InChIInChI=1S/C28H46O4/c1-3-5-6-7-8-11-14-17-23-31-27(29)21-15-12-9-10-13-16-22-28(30)32-26-20-18-19-25(4-2)24-26/h18-20,24H,3-17,21-23H2,1-2H3
InChIKeyJLAFYLKKBOXXAX-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.96
Rot. Bonds20

About 1-O-decyl 10-O-(3-ethylphenyl) decanedioate

1-O-decyl 10-O-(3-ethylphenyl) decanedioate (PubChem CID 91711606) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 1-O-decyl 10-O-(3-ethylphenyl) decanedioate.

Molecular Properties

Compound Name1-O-decyl 10-O-(3-ethylphenyl) decanedioate
PubChem CID91711606
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name1-O-decyl 10-O-(3-ethylphenyl) decanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(CC)c1
InChIInChI=1S/C28H46O4/c1-3-5-6-7-8-11-14-17-23-31-27(29)21-15-12-9-10-13-16-22-28(30)32-26-20-18-19-25(4-2)24-26/h18-20,24H,3-17,21-23H2,1-2H3
InChIKeyJLAFYLKKBOXXAX-UHFFFAOYSA-N
XLogP7.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.96
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

(3-ethylphenyl) nonanoate
CID 91711448
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 10-O-(3-ethylphenyl) decanedioate?
The IUPAC name of 1-O-decyl 10-O-(3-ethylphenyl) decanedioate (CID 91711606) is 1-O-decyl 10-O-(3-ethylphenyl) decanedioate.
What is the SMILES notation for 1-O-decyl 10-O-(3-ethylphenyl) decanedioate?
The canonical SMILES for 1-O-decyl 10-O-(3-ethylphenyl) decanedioate is CCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(CC)c1.
What is the InChIKey of 1-O-decyl 10-O-(3-ethylphenyl) decanedioate?
The InChIKey is JLAFYLKKBOXXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-3-5-6-7-8-11-14-17-23-31-27(29)21-15-12-9-10-13-16-22-28(30)32-26-20-18-19-25(4-2)24-26/h18-20,24H,3-17,21-23H2,1-2H3.
What are the key properties of 1-O-decyl 10-O-(3-ethylphenyl) decanedioate?
1-O-decyl 10-O-(3-ethylphenyl) decanedioate has a molecular weight of 446.67 g/mol, XLogP of 7.96, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 10-O-(3-ethylphenyl) decanedioate is sourced from PubChem (CID 91711606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).