1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate

C21H38O4 — CID 91706501

IUPAC1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C21H38O4/c1-5-9-11-14-19(8-4)25-21(23)16-12-15-20(22)24-17-18(7-3)13-10-6-2/h8,18-19H,4-7,9-17H2,1-3H3
InChIKeySOHLTFSLOBUHRA-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.59
Rot. Bonds16

About 1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate

1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate (PubChem CID 91706501) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate
PubChem CID91706501
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C21H38O4/c1-5-9-11-14-19(8-4)25-21(23)16-12-15-20(22)24-17-18(7-3)13-10-6-2/h8,18-19H,4-7,9-17H2,1-3H3
InChIKeySOHLTFSLOBUHRA-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.59
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'}

Analyze 1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(2-ethylhexyl) 2-methylidenepentanedioate
CID 12447303
Glutaric acid, oct-1-en-3-yl 3-methylbut-2-en-1-yl ester
CID 91694911
Glutaric acid, hex-4-en-1-yl 2-ethylhexyl ester
CID 91697967
Succinic acid, 2-methylpent-3-yl oct-1-en-3-yl ester
CID 91698783
Glutaric acid, (cyclohex-3-enyl)methyl hept-2-yl ester
CID 91700473
Glutaric acid, (cyclohex-3-enyl)methyl dec-2-yl ester
CID 91700474
Glutaric acid, 2-(cyclohexyl)ethyl dodec-2-en-1-yl ester
CID 91704755
Glutaric acid, 2-methylpent-3-yl oct-3-en-2-yl ester
CID 91704760
Glutaric acid, dodec-2-en-1-yl 2-methylpentyl ester
CID 91705418
Glutaric acid, dodec-2-en-1-yl 4-methylpent-2-yl ester
CID 91705420
Glutaric acid, dodec-2-en-1-yl 2-methylpent-3-yl ester
CID 91705422
Glutaric acid, but-3-en-2-yl hept-2-yl ester
CID 91705628

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate (CID 91706501) is 1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate is C=CC(CCCCC)OC(=O)CCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate?
The InChIKey is SOHLTFSLOBUHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-9-11-14-19(8-4)25-21(23)16-12-15-20(22)24-17-18(7-3)13-10-6-2/h8,18-19H,4-7,9-17H2,1-3H3.
What are the key properties of 1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate?
1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.59, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 5-O-oct-1-en-3-yl pentanedioate is sourced from PubChem (CID 91706501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).