(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol

C36H72O — CID 174796442

IUPAC(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
SMILESC/C(=C\CO)CCCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C36H72O/c1-30(2)16-11-19-33(5)22-12-20-31(3)17-9-10-18-32(4)21-13-23-34(6)24-14-25-35(7)26-15-27-36(8)28-29-37/h28,30-35,37H,9-27,29H2,1-8H3/b36-28+
InChIKeyXBWJDUHHUGKFRM-FDEZRRJOSA-N
MW520.97 g/mol
LogP12.17
Rot. Bonds26

About (E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol

(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol (PubChem CID 174796442) has the molecular formula C36H72O and a molecular weight of 520.97 g/mol. Its IUPAC name is (E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol.

Molecular Properties

Compound Name(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
PubChem CID174796442
Molecular FormulaC36H72O
Molecular Weight520.97 g/mol
Exact Mass520.56
IUPAC Name(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
SMILESC/C(=C\CO)CCCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C36H72O/c1-30(2)16-11-19-33(5)22-12-20-31(3)17-9-10-18-32(4)21-13-23-34(6)24-14-25-35(7)26-15-27-36(8)28-29-37/h28,30-35,37H,9-27,29H2,1-8H3/b36-28+
InChIKeyXBWJDUHHUGKFRM-FDEZRRJOSA-N
XLogP12.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol with MolForge

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Related Compounds

(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
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,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905050
(E,7R,11R)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905048
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
(E)-2,2,5,9,13-pentamethyltetradec-4-ene
CID 58883085
methanol;3,7,11-trimethyldodecan-1-ol;(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 162032008
(E)-4,8,12-trimethyltridec-3-enenitrile
CID 88939328
(E)-2,6,10-trimethylundec-1-ene-1-thiol
CID 25254254
(E)-2,6,10,14-tetramethylpentadec-1-ene-1-thiol
CID 25254401
(2E,6E,11S)-3,7,11,15-tetramethylhexadeca-2,6,14-trien-1-ol
CID 122388579

Frequently Asked Questions

What is the IUPAC name of (E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol?
The IUPAC name of (E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol (CID 174796442) is (E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol.
What is the SMILES notation for (E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol?
The canonical SMILES for (E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol is C/C(=C\CO)CCCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of (E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol?
The InChIKey is XBWJDUHHUGKFRM-FDEZRRJOSA-N. The full InChI is InChI=1S/C36H72O/c1-30(2)16-11-19-33(5)22-12-20-31(3)17-9-10-18-32(4)21-13-23-34(6)24-14-25-35(7)26-15-27-36(8)28-29-37/h28,30-35,37H,9-27,29H2,1-8H3/b36-28+.
What are the key properties of (E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol?
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol has a molecular weight of 520.97 g/mol, XLogP of 12.17, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol is sourced from PubChem (CID 174796442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).