10-O-(2-propylphenyl) 1-O-undecyl decanedioate

C30H50O4 — CID 91715656

IUPAC10-O-(2-propylphenyl) 1-O-undecyl decanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1CCC
InChIInChI=1S/C30H50O4/c1-3-5-6-7-8-9-12-15-20-26-33-29(31)24-16-13-10-11-14-17-25-30(32)34-28-23-19-18-22-27(28)21-4-2/h18-19,22-23H,3-17,20-21,24-26H2,1-2H3
InChIKeySLIZDDGNMYGHKM-UHFFFAOYSA-N
MW474.73 g/mol
LogP8.74
Rot. Bonds22

About 10-O-(2-propylphenyl) 1-O-undecyl decanedioate

10-O-(2-propylphenyl) 1-O-undecyl decanedioate (PubChem CID 91715656) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 10-O-(2-propylphenyl) 1-O-undecyl decanedioate.

Molecular Properties

Compound Name10-O-(2-propylphenyl) 1-O-undecyl decanedioate
PubChem CID91715656
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name10-O-(2-propylphenyl) 1-O-undecyl decanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1CCC
InChIInChI=1S/C30H50O4/c1-3-5-6-7-8-9-12-15-20-26-33-29(31)24-16-13-10-11-14-17-25-30(32)34-28-23-19-18-22-27(28)21-4-2/h18-19,22-23H,3-17,20-21,24-26H2,1-2H3
InChIKeySLIZDDGNMYGHKM-UHFFFAOYSA-N
XLogP8.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 58.74
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

5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
1-O-butyl 5-O-(2-propylphenyl) pentanedioate
CID 91708640
(2-butylphenyl) heptanoate
CID 174752074
1-O-(4-methylpentyl) 5-O-(2-propylphenyl) pentanedioate
CID 91706907
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
10-O-(2-ethylphenyl) 1-O-propyl decanedioate
CID 91711670
hexyl (2-propylphenyl) carbonate
CID 67179757
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688

Frequently Asked Questions

What is the IUPAC name of 10-O-(2-propylphenyl) 1-O-undecyl decanedioate?
The IUPAC name of 10-O-(2-propylphenyl) 1-O-undecyl decanedioate (CID 91715656) is 10-O-(2-propylphenyl) 1-O-undecyl decanedioate.
What is the SMILES notation for 10-O-(2-propylphenyl) 1-O-undecyl decanedioate?
The canonical SMILES for 10-O-(2-propylphenyl) 1-O-undecyl decanedioate is CCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1CCC.
What is the InChIKey of 10-O-(2-propylphenyl) 1-O-undecyl decanedioate?
The InChIKey is SLIZDDGNMYGHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-3-5-6-7-8-9-12-15-20-26-33-29(31)24-16-13-10-11-14-17-25-30(32)34-28-23-19-18-22-27(28)21-4-2/h18-19,22-23H,3-17,20-21,24-26H2,1-2H3.
What are the key properties of 10-O-(2-propylphenyl) 1-O-undecyl decanedioate?
10-O-(2-propylphenyl) 1-O-undecyl decanedioate has a molecular weight of 474.73 g/mol, XLogP of 8.74, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2-propylphenyl) 1-O-undecyl decanedioate is sourced from PubChem (CID 91715656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).