(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol

C45H64O — CID 10919208

IUPAC(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol
SMILESCC(C)=CCC/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)/C=C/C(CC=C(C)C)C(C)(C)O
InChIInChI=1S/C45H64O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-33,35,44,46H,15,23,34H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+
InChIKeyKMABSCJZIWNFFA-AZCCUVDJSA-N
MW621.01 g/mol
LogP13.49
Rot. Bonds18

About (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol

(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol (PubChem CID 10919208) has the molecular formula C45H64O and a molecular weight of 621.01 g/mol. Its IUPAC name is (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol.

Molecular Properties

Compound Name(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol
PubChem CID10919208
Molecular FormulaC45H64O
Molecular Weight621.01 g/mol
Exact Mass620.50
IUPAC Name(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol
SMILESCC(C)=CCC/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)/C=C/C(CC=C(C)C)C(C)(C)O
InChIInChI=1S/C45H64O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-33,35,44,46H,15,23,34H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+
InChIKeyKMABSCJZIWNFFA-AZCCUVDJSA-N
XLogP13.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.01
LogP ≤ 513.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol?
The IUPAC name of (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol (CID 10919208) is (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol.
What is the SMILES notation for (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol?
The canonical SMILES for (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol is CC(C)=CCC/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)/C=C/C(CC=C(C)C)C(C)(C)O.
What is the InChIKey of (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol?
The InChIKey is KMABSCJZIWNFFA-AZCCUVDJSA-N. The full InChI is InChI=1S/C45H64O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-33,35,44,46H,15,23,34H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+.
What are the key properties of (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol?
(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol has a molecular weight of 621.01 g/mol, XLogP of 13.49, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol is sourced from PubChem (CID 10919208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).