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

C29H48O4 — CID 91710196

IUPAC1-O-decyl 10-O-(3-phenylpropyl) decanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C29H48O4/c1-2-3-4-5-6-9-12-18-25-32-28(30)23-16-10-7-8-11-17-24-29(31)33-26-19-22-27-20-14-13-15-21-27/h13-15,20-21H,2-12,16-19,22-26H2,1H3
InChIKeyJGISYYPXSOXOGU-UHFFFAOYSA-N
MW460.70 g/mol
LogP7.97
Rot. Bonds22

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

1-O-decyl 10-O-(3-phenylpropyl) decanedioate (PubChem CID 91710196) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 1-O-decyl 10-O-(3-phenylpropyl) decanedioate.

Molecular Properties

Compound Name1-O-decyl 10-O-(3-phenylpropyl) decanedioate
PubChem CID91710196
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name1-O-decyl 10-O-(3-phenylpropyl) decanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C29H48O4/c1-2-3-4-5-6-9-12-18-25-32-28(30)23-16-10-7-8-11-17-24-29(31)33-26-19-22-27-20-14-13-15-21-27/h13-15,20-21H,2-12,16-19,22-26H2,1H3
InChIKeyJGISYYPXSOXOGU-UHFFFAOYSA-N
XLogP7.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.97
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

5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
bis(3-phenylpropyl) decanedioate
CID 91710064
bis(3-phenylpropyl) hexanedioate
CID 59854363
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
4-phenylbutyl butanoate
CID 59678642
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
4-O-benzyl 1-O-octyl butanedioate
CID 528266
heptyl 7-phenylheptyl carbonate
CID 67251382
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 10-O-(3-phenylpropyl) decanedioate?
The IUPAC name of 1-O-decyl 10-O-(3-phenylpropyl) decanedioate (CID 91710196) is 1-O-decyl 10-O-(3-phenylpropyl) decanedioate.
What is the SMILES notation for 1-O-decyl 10-O-(3-phenylpropyl) decanedioate?
The canonical SMILES for 1-O-decyl 10-O-(3-phenylpropyl) decanedioate is CCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCc1ccccc1.
What is the InChIKey of 1-O-decyl 10-O-(3-phenylpropyl) decanedioate?
The InChIKey is JGISYYPXSOXOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-2-3-4-5-6-9-12-18-25-32-28(30)23-16-10-7-8-11-17-24-29(31)33-26-19-22-27-20-14-13-15-21-27/h13-15,20-21H,2-12,16-19,22-26H2,1H3.
What are the key properties of 1-O-decyl 10-O-(3-phenylpropyl) decanedioate?
1-O-decyl 10-O-(3-phenylpropyl) decanedioate has a molecular weight of 460.70 g/mol, XLogP of 7.97, 22 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-phenylpropyl) decanedioate is sourced from PubChem (CID 91710196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).