1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate

C19H32O4 — CID 91706657

IUPAC1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C19H32O4/c1-5-9-12-16(7-3)15-22-18(20)13-10-14-19(21)23-17(8-4)11-6-2/h6,8,16-17H,2,4-5,7,9-15H2,1,3H3
InChIKeySEKOAFIUVATNAW-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.59
Rot. Bonds14

About 1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate

1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate (PubChem CID 91706657) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate
PubChem CID91706657
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C19H32O4/c1-5-9-12-16(7-3)15-22-18(20)13-10-14-19(21)23-17(8-4)11-6-2/h6,8,16-17H,2,4-5,7,9-15H2,1,3H3
InChIKeySEKOAFIUVATNAW-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate with MolForge

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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
Glutaric acid, (cyclohex-3-enyl)methyl hept-2-yl ester
CID 91700473
Glutaric acid, 2-methylpent-3-yl oct-3-en-2-yl ester
CID 91704760
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
Glutaric acid, but-3-en-2-yl 3-methylbut-2-yl ester
CID 91705661
Glutaric acid, but-3-en-2-yl 2-ethylhexyl ester
CID 91705662
Glutaric acid, but-3-en-2-yl 2-methylpent-3-yl ester
CID 91705676
Glutaric acid, but-3-en-2-yl cyclohexylmethyl ester
CID 91705698

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate (CID 91706657) is 1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate is C=CCC(C=C)OC(=O)CCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
The InChIKey is SEKOAFIUVATNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-9-12-16(7-3)15-22-18(20)13-10-14-19(21)23-17(8-4)11-6-2/h6,8,16-17H,2,4-5,7,9-15H2,1,3H3.
What are the key properties of 1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
1-O-(2-ethylhexyl) 5-O-hexa-1,5-dien-3-yl pentanedioate has a molecular weight of 324.46 g/mol, XLogP of 4.59, 14 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-hexa-1,5-dien-3-yl pentanedioate is sourced from PubChem (CID 91706657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).