3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate

C47H76O2 — CID 78421842

IUPAC3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C47H76O2/c1-38(2)20-12-21-39(3)22-13-23-40(4)24-14-25-41(5)26-15-27-42(6)28-16-29-43(7)30-17-31-44(8)32-18-33-45(9)34-19-35-46(10)36-37-49-47(11)48/h20,22,24,26,28,30,32,34,36H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3
InChIKeyJQXXWBAHSBAIEK-UHFFFAOYSA-N
MW673.12 g/mol
LogP15.33
Rot. Bonds26

About 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate

3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate (PubChem CID 78421842) has the molecular formula C47H76O2 and a molecular weight of 673.12 g/mol. Its IUPAC name is 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate.

Molecular Properties

Compound Name3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
PubChem CID78421842
Molecular FormulaC47H76O2
Molecular Weight673.12 g/mol
Exact Mass672.58
IUPAC Name3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C47H76O2/c1-38(2)20-12-21-39(3)22-13-23-40(4)24-14-25-41(5)26-15-27-42(6)28-16-29-43(7)30-17-31-44(8)32-18-33-45(9)34-19-35-46(10)36-37-49-47(11)48/h20,22,24,26,28,30,32,34,36H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3
InChIKeyJQXXWBAHSBAIEK-UHFFFAOYSA-N
XLogP15.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.12
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
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
3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate
CID 57047434
[(2Z)-3,7-dimethylocta-2,6-dienyl] (Z)-2-methylbut-2-enoate
CID 38988903
methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate
CID 6536858
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate
CID 140995074

Frequently Asked Questions

What is the IUPAC name of 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate?
The IUPAC name of 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate (CID 78421842) is 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate.
What is the SMILES notation for 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate?
The canonical SMILES for 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate is CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate?
The InChIKey is JQXXWBAHSBAIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76O2/c1-38(2)20-12-21-39(3)22-13-23-40(4)24-14-25-41(5)26-15-27-42(6)28-16-29-43(7)30-17-31-44(8)32-18-33-45(9)34-19-35-46(10)36-37-49-47(11)48/h20,22,24,26,28,30,32,34,36H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3.
What are the key properties of 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate?
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate has a molecular weight of 673.12 g/mol, XLogP of 15.33, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate is sourced from PubChem (CID 78421842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).