5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate

C25H44O4 — CID 91706487

IUPAC5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate
SMILESCCCCCCCCC(C)OC(=O)CCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H44O4/c1-6-7-8-9-10-11-16-23(5)29-25(27)18-13-17-24(26)28-20-19-22(4)15-12-14-21(2)3/h14,19,23H,6-13,15-18,20H2,1-5H3/b22-19+
InChIKeyTXLZHEILMHXOIY-ZBJSNUHESA-N
MW408.62 g/mol
LogP7.07
Rot. Bonds17

About 5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate

5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate (PubChem CID 91706487) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is 5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate.

Molecular Properties

Compound Name5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate
PubChem CID91706487
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate
SMILESCCCCCCCCC(C)OC(=O)CCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H44O4/c1-6-7-8-9-10-11-16-23(5)29-25(27)18-13-17-24(26)28-20-19-22(4)15-12-14-21(2)3/h14,19,23H,6-13,15-18,20H2,1-5H3/b22-19+
InChIKeyTXLZHEILMHXOIY-ZBJSNUHESA-N
XLogP7.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 57.07
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 5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate with MolForge

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Related Compounds

Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Hexadecanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 11246350
Nonanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6437207
(E)-3,7-Dimethylocta-2,6-dien-1-yl tetradecanoate
CID 91694828
Geranyl laurate
CID 6114709
(E)-3,7-Dimethyl-2,6-octadienyl decanoate
CID 15767023
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl decanoate
CID 56935986
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl dodecanoate
CID 56935987
(Z)-3,7-Dimethyl-2,6-octadienyl octanoate
CID 5352767
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl octanoate
CID 5352773
(Z)-3,7-Dimethyl-2,6-octadienyl decanoate
CID 56936013
3,7-Dimethylocta-2,6-dienyl octanoate
CID 103895

Frequently Asked Questions

What is the IUPAC name of 5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
The IUPAC name of 5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate (CID 91706487) is 5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate.
What is the SMILES notation for 5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
The canonical SMILES for 5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate is CCCCCCCCC(C)OC(=O)CCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
The InChIKey is TXLZHEILMHXOIY-ZBJSNUHESA-N. The full InChI is InChI=1S/C25H44O4/c1-6-7-8-9-10-11-16-23(5)29-25(27)18-13-17-24(26)28-20-19-22(4)15-12-14-21(2)3/h14,19,23H,6-13,15-18,20H2,1-5H3/b22-19+.
What are the key properties of 5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate has a molecular weight of 408.62 g/mol, XLogP of 7.07, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-decan-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate is sourced from PubChem (CID 91706487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).