4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate

C24H42O4 — CID 91700372

IUPAC4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C24H42O4/c1-6-7-8-9-10-11-15-22(5)28-24(26)17-16-23(25)27-19-18-21(4)14-12-13-20(2)3/h13,18,22H,6-12,14-17,19H2,1-5H3/b21-18-
InChIKeyBYZDCZADYGLTRK-UZYVYHOESA-N
MW394.60 g/mol
LogP6.68
Rot. Bonds16

About 4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate

4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate (PubChem CID 91700372) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate.

Molecular Properties

Compound Name4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
PubChem CID91700372
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
SMILESCCCCCCCCC(C)OC(=O)CCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C24H42O4/c1-6-7-8-9-10-11-15-22(5)28-24(26)17-16-23(25)27-19-18-21(4)14-12-13-20(2)3/h13,18,22H,6-12,14-17,19H2,1-5H3/b21-18-
InChIKeyBYZDCZADYGLTRK-UZYVYHOESA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.68
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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Frequently Asked Questions

What is the IUPAC name of 4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate?
The IUPAC name of 4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate (CID 91700372) is 4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate.
What is the SMILES notation for 4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate?
The canonical SMILES for 4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate is CCCCCCCCC(C)OC(=O)CCC(=O)OC/C=C(/C)CCC=C(C)C.
What is the InChIKey of 4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate?
The InChIKey is BYZDCZADYGLTRK-UZYVYHOESA-N. The full InChI is InChI=1S/C24H42O4/c1-6-7-8-9-10-11-15-22(5)28-24(26)17-16-23(25)27-19-18-21(4)14-12-13-20(2)3/h13,18,22H,6-12,14-17,19H2,1-5H3/b21-18-.
What are the key properties of 4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate?
4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate has a molecular weight of 394.60 g/mol, XLogP of 6.68, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decan-2-yl 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate is sourced from PubChem (CID 91700372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).