1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate

C23H42O4 — CID 91707257

IUPAC1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C23H42O4/c1-5-8-10-11-12-14-16-20(4)26-22(24)18-15-19-23(25)27-21(7-3)17-13-9-6-2/h7,20-21H,3,5-6,8-19H2,1-2,4H3
InChIKeyACUSFSOJZSCPNC-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.52
Rot. Bonds18

About 1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate

1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate (PubChem CID 91707257) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate
PubChem CID91707257
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C23H42O4/c1-5-8-10-11-12-14-16-20(4)26-22(24)18-15-19-23(25)27-21(7-3)17-13-9-6-2/h7,20-21H,3,5-6,8-19H2,1-2,4H3
InChIKeyACUSFSOJZSCPNC-UHFFFAOYSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glutaric acid, oct-1-en-3-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736588
Glutaric acid, oct-1-en-3-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91742888
Glutaric acid, didec-9-enyl ester
CID 53680596
Glutaric acid, di(but-3-en-2-yl) ester
CID 91705687
Glutaric acid, 1,1,1-trifluoroprop-2-yl dec-9-enyl ester
CID 91734315
Glutaric acid, oct-1-en-3-yl 3-methylbut-2-en-1-yl ester
CID 91694911
Glutaric acid, 3-methylbut-2-en-1-yl 3-octyl ester
CID 91695108
Glutaric acid, di(hexa-1,5-dien-3-yl) ester
CID 91697716
Glutaric acid, dec-2-yl cis-hex-3-enyl ester
CID 91697965
Glutaric acid, hex-4-en-1-yl dec-2-yl ester
CID 91697968
Glutaric acid, (2-methylcyclohex-1-enyl)methyl dodec-2-en-1-yl ester
CID 91704268
Glutaric acid, dodec-2-en-1-yl 2-decyl ester
CID 91705496

Frequently Asked Questions

What is the IUPAC name of 1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate?
The IUPAC name of 1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate (CID 91707257) is 1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate.
What is the SMILES notation for 1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate?
The canonical SMILES for 1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate is C=CC(CCCCC)OC(=O)CCCC(=O)OC(C)CCCCCCCC.
What is the InChIKey of 1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate?
The InChIKey is ACUSFSOJZSCPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-5-8-10-11-12-14-16-20(4)26-22(24)18-15-19-23(25)27-21(7-3)17-13-9-6-2/h7,20-21H,3,5-6,8-19H2,1-2,4H3.
What are the key properties of 1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate?
1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.52, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decan-2-yl 5-O-oct-1-en-3-yl pentanedioate is sourced from PubChem (CID 91707257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).