(6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol

C45H86O8 — CID 6480644

IUPAC(6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol
SMILESC=CC(C)(O)CC/C=C(\C)CCC(O)C(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC=C(C)C
InChIInChI=1S/C45H86O8/c1-12-39(5,47)24-14-21-37(4)22-23-38(46)45(11,53)35-19-34-44(10,52)33-18-32-43(9,51)31-17-30-42(8,50)29-16-28-41(7,49)27-15-26-40(6,48)25-13-20-36(2)3/h12,20-21,38,46-53H,1,13-19,22-35H2,2-11H3/b37-21+
InChIKeyYOGIROLNHNFOFV-FDALDRLYSA-N
MW755.17 g/mol
LogP8.89
Rot. Bonds31

About (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol

(6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol (PubChem CID 6480644) has the molecular formula C45H86O8 and a molecular weight of 755.17 g/mol. Its IUPAC name is (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol.

Molecular Properties

Compound Name(6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol
PubChem CID6480644
Molecular FormulaC45H86O8
Molecular Weight755.17 g/mol
Exact Mass754.63
IUPAC Name(6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol
SMILESC=CC(C)(O)CC/C=C(\C)CCC(O)C(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC=C(C)C
InChIInChI=1S/C45H86O8/c1-12-39(5,47)24-14-21-37(4)22-23-38(46)45(11,53)35-19-34-44(10,52)33-18-32-43(9,51)31-17-30-42(8,50)29-16-28-41(7,49)27-15-26-40(6,48)25-13-20-36(2)3/h12,20-21,38,46-53H,1,13-19,22-35H2,2-11H3/b37-21+
InChIKeyYOGIROLNHNFOFV-FDALDRLYSA-N
XLogP8.89
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.17
LogP ≤ 58.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol?
The IUPAC name of (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol (CID 6480644) is (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol.
What is the SMILES notation for (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol?
The canonical SMILES for (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol is C=CC(C)(O)CC/C=C(\C)CCC(O)C(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC=C(C)C.
What is the InChIKey of (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol?
The InChIKey is YOGIROLNHNFOFV-FDALDRLYSA-N. The full InChI is InChI=1S/C45H86O8/c1-12-39(5,47)24-14-21-37(4)22-23-38(46)45(11,53)35-19-34-44(10,52)33-18-32-43(9,51)31-17-30-42(8,50)29-16-28-41(7,49)27-15-26-40(6,48)25-13-20-36(2)3/h12,20-21,38,46-53H,1,13-19,22-35H2,2-11H3/b37-21+.
What are the key properties of (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol?
(6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol has a molecular weight of 755.17 g/mol, XLogP of 8.89, 31 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,10,11,15,19,23,27,31-octol is sourced from PubChem (CID 6480644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).