(E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol

C40H78O — CID 637211

IUPAC(E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol
SMILESC=C(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@H](CO)C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C40H78O/c1-32(2)17-11-19-34(5)21-13-23-36(7)25-15-26-38(9)29-30-40(31-41)39(10)28-16-27-37(8)24-14-22-35(6)20-12-18-33(3)4/h29,32-37,40-41H,10-28,30-31H2,1-9H3/b38-29+/t34-,35+,36-,37+,40+/m1/s1
InChIKeyGAIFBEYPAFEXOA-KLQHPKOWSA-N
MW575.06 g/mol
LogP13.37
Rot. Bonds28

About (E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol

(E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol (PubChem CID 637211) has the molecular formula C40H78O and a molecular weight of 575.06 g/mol. Its IUPAC name is (E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol.

Molecular Properties

Compound Name(E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol
PubChem CID637211
Molecular FormulaC40H78O
Molecular Weight575.06 g/mol
Exact Mass574.61
IUPAC Name(E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol
SMILESC=C(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@H](CO)C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C40H78O/c1-32(2)17-11-19-34(5)21-13-23-36(7)25-15-26-38(9)29-30-40(31-41)39(10)28-16-27-37(8)24-14-22-35(6)20-12-18-33(3)4/h29,32-37,40-41H,10-28,30-31H2,1-9H3/b38-29+/t34-,35+,36-,37+,40+/m1/s1
InChIKeyGAIFBEYPAFEXOA-KLQHPKOWSA-N
XLogP13.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.06
LogP ≤ 513.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol with MolForge

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Related Compounds

(E)-2,6,14-trimethyl-10-methylidene-9-(3-methylpent-4-enyl)pentadec-6-ene
CID 5471130
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
CID 160640482
CID 160640482
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
(E,7R,11R)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905048
(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905050
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
(E)-2,2,5,9,13-pentamethyltetradec-4-ene
CID 58883085
(6E)-2,6,14-trimethyl-10-methylidene-9-(3-methylpent-4-enyl)pentadeca-2,6-diene
CID 5471131
(E)-4,8,12-trimethyltridec-3-enenitrile
CID 88939328
(E)-2,6,10-trimethylundec-1-ene-1-thiol
CID 25254254

Frequently Asked Questions

What is the IUPAC name of (E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol?
The IUPAC name of (E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol (CID 637211) is (E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol.
What is the SMILES notation for (E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol?
The canonical SMILES for (E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol is C=C(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@H](CO)C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of (E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol?
The InChIKey is GAIFBEYPAFEXOA-KLQHPKOWSA-N. The full InChI is InChI=1S/C40H78O/c1-32(2)17-11-19-34(5)21-13-23-36(7)25-15-26-38(9)29-30-40(31-41)39(10)28-16-27-37(8)24-14-22-35(6)20-12-18-33(3)4/h29,32-37,40-41H,10-28,30-31H2,1-9H3/b38-29+/t34-,35+,36-,37+,40+/m1/s1.
What are the key properties of (E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol?
(E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol has a molecular weight of 575.06 g/mol, XLogP of 13.37, 28 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,9R,13R)-5,9,13,17-tetramethyl-2-[(6S,10S)-6,10,14-trimethylpentadec-1-en-2-yl]octadec-4-en-1-ol is sourced from PubChem (CID 637211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).