(6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol

C50H96O9 — CID 90476923

IUPAC(6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol
SMILESCC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CCC(C)(O)C(O)CO
InChIInChI=1S/C50H96O9/c1-40(2)21-13-26-44(5,53)28-16-30-46(7,55)32-18-34-48(9,57)36-20-37-49(10,58)35-19-33-47(8,56)31-17-29-45(6,54)27-14-24-41(3)22-12-23-42(4)25-15-38-50(11,59)43(52)39-51/h21-22,25,43,51-59H,12-20,23-24,26-39H2,1-11H3/b41-22+,42-25+
InChIKeyGXRSXYPYBMUEGP-LBXWGWHDSA-N
MW841.31 g/mol
LogP9.82
Rot. Bonds35

About (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol

(6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol (PubChem CID 90476923) has the molecular formula C50H96O9 and a molecular weight of 841.31 g/mol. Its IUPAC name is (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol.

Molecular Properties

Compound Name(6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol
PubChem CID90476923
Molecular FormulaC50H96O9
Molecular Weight841.31 g/mol
Exact Mass840.71
IUPAC Name(6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol
SMILESCC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CCC(C)(O)C(O)CO
InChIInChI=1S/C50H96O9/c1-40(2)21-13-26-44(5,53)28-16-30-46(7,55)32-18-34-48(9,57)36-20-37-49(10,58)35-19-33-47(8,56)31-17-29-45(6,54)27-14-24-41(3)22-12-23-42(4)25-15-38-50(11,59)43(52)39-51/h21-22,25,43,51-59H,12-20,23-24,26-39H2,1-11H3/b41-22+,42-25+
InChIKeyGXRSXYPYBMUEGP-LBXWGWHDSA-N
XLogP9.82
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.31
LogP ≤ 59.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol?
The IUPAC name of (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol (CID 90476923) is (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol.
What is the SMILES notation for (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol?
The canonical SMILES for (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol is CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CCC(C)(O)C(O)CO.
What is the InChIKey of (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol?
The InChIKey is GXRSXYPYBMUEGP-LBXWGWHDSA-N. The full InChI is InChI=1S/C50H96O9/c1-40(2)21-13-26-44(5,53)28-16-30-46(7,55)32-18-34-48(9,57)36-20-37-49(10,58)35-19-33-47(8,56)31-17-29-45(6,54)27-14-24-41(3)22-12-23-42(4)25-15-38-50(11,59)43(52)39-51/h21-22,25,43,51-59H,12-20,23-24,26-39H2,1-11H3/b41-22+,42-25+.
What are the key properties of (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol?
(6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol has a molecular weight of 841.31 g/mol, XLogP of 9.82, 35 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-triene-1,2,3,15,19,23,27,31,35-nonol is sourced from PubChem (CID 90476923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).