bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate

C24H38O4 — CID 57495010

IUPACbis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
SMILESCC(C)=CCC/C(C)=C\COC(=O)CCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C24H38O4/c1-19(2)9-7-11-21(5)15-17-27-23(25)13-14-24(26)28-18-16-22(6)12-8-10-20(3)4/h9-10,15-16H,7-8,11-14,17-18H2,1-6H3/b21-15-,22-16-
InChIKeyWCOGJMOUNVGCLA-BMJUYKDLSA-N
MW390.56 g/mol
LogP6.24
Rot. Bonds13

About bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate

bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate (PubChem CID 57495010) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate.

Molecular Properties

Compound Namebis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
PubChem CID57495010
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namebis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
SMILESCC(C)=CCC/C(C)=C\COC(=O)CCC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C24H38O4/c1-19(2)9-7-11-21(5)15-17-27-23(25)13-14-24(26)28-18-16-22(6)12-8-10-20(3)4/h9-10,15-16H,7-8,11-14,17-18H2,1-6H3/b21-15-,22-16-
InChIKeyWCOGJMOUNVGCLA-BMJUYKDLSA-N
XLogP6.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate
CID 57047434
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
CID 87993792
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate
CID 140995074
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607

Frequently Asked Questions

What is the IUPAC name of bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate?
The IUPAC name of bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate (CID 57495010) is bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate.
What is the SMILES notation for bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate?
The canonical SMILES for bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate is CC(C)=CCC/C(C)=C\COC(=O)CCC(=O)OC/C=C(/C)CCC=C(C)C.
What is the InChIKey of bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate?
The InChIKey is WCOGJMOUNVGCLA-BMJUYKDLSA-N. The full InChI is InChI=1S/C24H38O4/c1-19(2)9-7-11-21(5)15-17-27-23(25)13-14-24(26)28-18-16-22(6)12-8-10-20(3)4/h9-10,15-16H,7-8,11-14,17-18H2,1-6H3/b21-15-,22-16-.
What are the key properties of bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate?
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate has a molecular weight of 390.56 g/mol, XLogP of 6.24, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate is sourced from PubChem (CID 57495010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).