1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate

C21H36O4 — CID 91706683

IUPAC1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C21H36O4/c1-5-8-9-10-11-12-15-18(4)24-20(22)16-13-17-21(23)25-19(7-3)14-6-2/h6-7,18-19H,2-3,5,8-17H2,1,4H3
InChIKeyZMUXMDKSSHQVIH-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.51
Rot. Bonds16

About 1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate

1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate (PubChem CID 91706683) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate
PubChem CID91706683
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C21H36O4/c1-5-8-9-10-11-12-15-18(4)24-20(22)16-13-17-21(23)25-19(7-3)14-6-2/h6-7,18-19H,2-3,5,8-17H2,1,4H3
InChIKeyZMUXMDKSSHQVIH-UHFFFAOYSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.51
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, 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, di(hexa-1,5-dien-3-yl) ester
CID 91697716
Glutaric acid, cis-hex-3-enyl octyl ester
CID 91697939
Glutaric acid, cis-hex-3-enyl nonyl ester
CID 91697940
Glutaric acid, octyl trans-hex-3-enyl ester
CID 91697946
Glutaric acid, nonyl trans-hex-3-enyl ester
CID 91697947
Glutaric acid, decyl trans-hex-3-enyl ester
CID 91697948
Glutaric acid, trans-hex-3-enyl undecyl ester
CID 91697949

Frequently Asked Questions

What is the IUPAC name of 1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate?
The IUPAC name of 1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate (CID 91706683) is 1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate.
What is the SMILES notation for 1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate?
The canonical SMILES for 1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate is C=CCC(C=C)OC(=O)CCCC(=O)OC(C)CCCCCCCC.
What is the InChIKey of 1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate?
The InChIKey is ZMUXMDKSSHQVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-5-8-9-10-11-12-15-18(4)24-20(22)16-13-17-21(23)25-19(7-3)14-6-2/h6-7,18-19H,2-3,5,8-17H2,1,4H3.
What are the key properties of 1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate?
1-O-decan-2-yl 5-O-hexa-1,5-dien-3-yl pentanedioate has a molecular weight of 352.52 g/mol, XLogP of 5.51, 16 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-hexa-1,5-dien-3-yl pentanedioate is sourced from PubChem (CID 91706683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).