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

C45H86O7 — CID 6480642

IUPAC(6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol
SMILESC=CC(C)(O)CC/C=C(\C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC=C(C)C
InChIInChI=1S/C45H86O7/c1-12-39(5,46)24-14-22-38(4)23-15-26-41(7,48)28-17-30-43(9,50)32-19-34-45(11,52)36-20-35-44(10,51)33-18-31-42(8,49)29-16-27-40(6,47)25-13-21-37(2)3/h12,21-22,46-52H,1,13-20,23-36H2,2-11H3/b38-22+
InChIKeyRBDIOUBPOLHFMP-NNLKUIAGSA-N
MW739.18 g/mol
LogP9.92
Rot. Bonds31

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

(6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol (PubChem CID 6480642) has the molecular formula C45H86O7 and a molecular weight of 739.18 g/mol. Its IUPAC name is (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol.

Molecular Properties

Compound Name(6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol
PubChem CID6480642
Molecular FormulaC45H86O7
Molecular Weight739.18 g/mol
Exact Mass738.64
IUPAC Name(6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol
SMILESC=CC(C)(O)CC/C=C(\C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC=C(C)C
InChIInChI=1S/C45H86O7/c1-12-39(5,46)24-14-22-38(4)23-15-26-41(7,48)28-17-30-43(9,50)32-19-34-45(11,52)36-20-35-44(10,51)33-18-31-42(8,49)29-16-27-40(6,47)25-13-21-37(2)3/h12,21-22,46-52H,1,13-20,23-36H2,2-11H3/b38-22+
InChIKeyRBDIOUBPOLHFMP-NNLKUIAGSA-N
XLogP9.92
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.18
LogP ≤ 59.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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-3,11,15,19,23,27,31-heptol?
The IUPAC name of (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol (CID 6480642) is (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol.
What is the SMILES notation for (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol?
The canonical SMILES for (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol is C=CC(C)(O)CC/C=C(\C)CCCC(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-3,11,15,19,23,27,31-heptol?
The InChIKey is RBDIOUBPOLHFMP-NNLKUIAGSA-N. The full InChI is InChI=1S/C45H86O7/c1-12-39(5,46)24-14-22-38(4)23-15-26-41(7,48)28-17-30-43(9,50)32-19-34-45(11,52)36-20-35-44(10,51)33-18-31-42(8,49)29-16-27-40(6,47)25-13-21-37(2)3/h12,21-22,46-52H,1,13-20,23-36H2,2-11H3/b38-22+.
What are the key properties of (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol?
(6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol has a molecular weight of 739.18 g/mol, XLogP of 9.92, 31 rotatable bonds, 7 hydrogen bond donors, and 7 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-3,11,15,19,23,27,31-heptol is sourced from PubChem (CID 6480642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).