(E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene

C36H72O — CID 163201250

IUPAC(E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene
SMILESCOC(C)(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC[C@@H](C)/C=C/C[C@@H](C)CCCC(C)C
InChIInChI=1S/C36H72O/c1-30(2)18-13-21-33(5)24-14-22-31(3)19-11-12-20-32(4)23-15-25-34(6)26-16-27-35(7)28-17-29-36(8,9)37-10/h14,22,30-35H,11-13,15-21,23-29H2,1-10H3/b22-14+/t31-,32-,33+,34-,35-/m1/s1
InChIKeyMFNCDJRFVWRQJI-SSWGJZQCSA-N
MW520.97 g/mol
LogP12.44
Rot. Bonds25

About (E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene

(E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene (PubChem CID 163201250) has the molecular formula C36H72O and a molecular weight of 520.97 g/mol. Its IUPAC name is (E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene.

Molecular Properties

Compound Name(E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene
PubChem CID163201250
Molecular FormulaC36H72O
Molecular Weight520.97 g/mol
Exact Mass520.56
IUPAC Name(E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene
SMILESCOC(C)(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC[C@@H](C)/C=C/C[C@@H](C)CCCC(C)C
InChIInChI=1S/C36H72O/c1-30(2)18-13-21-33(5)24-14-22-31(3)19-11-12-20-32(4)23-15-25-34(6)26-16-27-35(7)28-17-29-36(8,9)37-10/h14,22,30-35H,11-13,15-21,23-29H2,1-10H3/b22-14+/t31-,32-,33+,34-,35-/m1/s1
InChIKeyMFNCDJRFVWRQJI-SSWGJZQCSA-N
XLogP12.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene?
The IUPAC name of (E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene (CID 163201250) is (E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene.
What is the SMILES notation for (E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene?
The canonical SMILES for (E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene is COC(C)(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC[C@@H](C)/C=C/C[C@@H](C)CCCC(C)C.
What is the InChIKey of (E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene?
The InChIKey is MFNCDJRFVWRQJI-SSWGJZQCSA-N. The full InChI is InChI=1S/C36H72O/c1-30(2)18-13-21-33(5)24-14-22-31(3)19-11-12-20-32(4)23-15-25-34(6)26-16-27-35(7)28-17-29-36(8,9)37-10/h14,22,30-35H,11-13,15-21,23-29H2,1-10H3/b22-14+/t31-,32-,33+,34-,35-/m1/s1.
What are the key properties of (E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene?
(E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene has a molecular weight of 520.97 g/mol, XLogP of 12.44, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,10R,15R,19R,23R)-27-methoxy-2,6,10,15,19,23,27-heptamethyloctacos-8-ene is sourced from PubChem (CID 163201250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).