(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one

C40H54O2 — CID 87442385

IUPAC(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one
SMILESCC(C)=CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC(O)C=C(C)C
InChIInChI=1S/C40H54O2/c1-31(2)27-28-40(42)38(10)26-16-24-36(8)22-14-20-34(6)18-12-11-17-33(5)19-13-21-35(7)23-15-25-37(9)30-39(41)29-32(3)4/h11-27,29,39,41H,28,30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+
InChIKeyKPTDSQSXOOEINO-CATRKCNMSA-N
MW566.87 g/mol
LogP11.09
Rot. Bonds16

About (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one (PubChem CID 87442385) has the molecular formula C40H54O2 and a molecular weight of 566.87 g/mol. Its IUPAC name is (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one.

Molecular Properties

Compound Name(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one
PubChem CID87442385
Molecular FormulaC40H54O2
Molecular Weight566.87 g/mol
Exact Mass566.41
IUPAC Name(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one
SMILESCC(C)=CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC(O)C=C(C)C
InChIInChI=1S/C40H54O2/c1-31(2)27-28-40(42)38(10)26-16-24-36(8)22-14-20-34(6)18-12-11-17-33(5)19-13-21-35(7)23-15-25-37(9)30-39(41)29-32(3)4/h11-27,29,39,41H,28,30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+
InChIKeyKPTDSQSXOOEINO-CATRKCNMSA-N
XLogP11.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one?
The IUPAC name of (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one (CID 87442385) is (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one.
What is the SMILES notation for (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one?
The canonical SMILES for (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one is CC(C)=CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC(O)C=C(C)C.
What is the InChIKey of (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one?
The InChIKey is KPTDSQSXOOEINO-CATRKCNMSA-N. The full InChI is InChI=1S/C40H54O2/c1-31(2)27-28-40(42)38(10)26-16-24-36(8)22-14-20-34(6)18-12-11-17-33(5)19-13-21-35(7)23-15-25-37(9)30-39(41)29-32(3)4/h11-27,29,39,41H,28,30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+.
What are the key properties of (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one?
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one has a molecular weight of 566.87 g/mol, XLogP of 11.09, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-29-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-5-one is sourced from PubChem (CID 87442385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).