bis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate

C30H50O4 — CID 91694954

IUPACbis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H50O4/c1-25(2)15-13-17-27(5)21-23-33-29(31)19-11-9-7-8-10-12-20-30(32)34-24-22-28(6)18-14-16-26(3)4/h15-16,21-22H,7-14,17-20,23-24H2,1-6H3/b27-21+,28-22+
InChIKeyZIACLYHJEXVRCW-GPAWKIAZSA-N
MW474.73 g/mol
LogP8.58
Rot. Bonds19

About bis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate

bis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate (PubChem CID 91694954) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is bis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate.

Molecular Properties

Compound Namebis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate
PubChem CID91694954
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Namebis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H50O4/c1-25(2)15-13-17-27(5)21-23-33-29(31)19-11-9-7-8-10-12-20-30(32)34-24-22-28(6)18-14-16-26(3)4/h15-16,21-22H,7-14,17-20,23-24H2,1-6H3/b27-21+,28-22+
InChIKeyZIACLYHJEXVRCW-GPAWKIAZSA-N
XLogP8.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 58.58
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

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Ethyl linolenate
CID 5367460
Ethyl Linoleate
CID 5282184
Decyl Oleate
CID 5363234
2-Hexenyl octanoate, (E)-
CID 5365136
Geranyl hexanoate
CID 5365992
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Lauryl Oleate
CID 6437535
Linalyl octanoate
CID 61435
9-Octadecenoic acid (9Z)-, 2-methylpropyl ester
CID 6436361

Frequently Asked Questions

What is the IUPAC name of bis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate?
The IUPAC name of bis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate (CID 91694954) is bis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate.
What is the SMILES notation for bis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate?
The canonical SMILES for bis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate is CC(C)=CCC/C(C)=C/COC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of bis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate?
The InChIKey is ZIACLYHJEXVRCW-GPAWKIAZSA-N. The full InChI is InChI=1S/C30H50O4/c1-25(2)15-13-17-27(5)21-23-33-29(31)19-11-9-7-8-10-12-20-30(32)34-24-22-28(6)18-14-16-26(3)4/h15-16,21-22H,7-14,17-20,23-24H2,1-6H3/b27-21+,28-22+.
What are the key properties of bis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate?
bis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate has a molecular weight of 474.73 g/mol, XLogP of 8.58, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2E)-3,7-dimethylocta-2,6-dienyl] decanedioate is sourced from PubChem (CID 91694954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).