(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene

C20H39Br — CID 12905050

IUPAC(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
SMILESC/C(=C\CBr)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C20H39Br/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m0/s1
InChIKeyKQYUEKLNYFZILD-PFIWFTBQSA-N
MW359.44 g/mol
LogP7.77
Rot. Bonds13

About (E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene

(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene (PubChem CID 12905050) has the molecular formula C20H39Br and a molecular weight of 359.44 g/mol. Its IUPAC name is (E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene.

Molecular Properties

Compound Name(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
PubChem CID12905050
Molecular FormulaC20H39Br
Molecular Weight359.44 g/mol
Exact Mass358.22
IUPAC Name(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
SMILESC/C(=C\CBr)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C20H39Br/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m0/s1
InChIKeyKQYUEKLNYFZILD-PFIWFTBQSA-N
XLogP7.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.44
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(E,7R,11R)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905048
(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
(E)-2,2,5,9,13-pentamethyltetradec-4-ene
CID 58883085
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
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)-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
(E)-2,6,10,13-tetramethyltetradec-6-ene
CID 58292425
(E,20R,24R)-2,6,10,16,20,24,28-heptamethylnonacos-15-en-14-ol
CID 174796441

Frequently Asked Questions

What is the IUPAC name of (E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene?
The IUPAC name of (E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene (CID 12905050) is (E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene.
What is the SMILES notation for (E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene?
The canonical SMILES for (E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene is C/C(=C\CBr)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C.
What is the InChIKey of (E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene?
The InChIKey is KQYUEKLNYFZILD-PFIWFTBQSA-N. The full InChI is InChI=1S/C20H39Br/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m0/s1.
What are the key properties of (E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene?
(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene has a molecular weight of 359.44 g/mol, XLogP of 7.77, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene is sourced from PubChem (CID 12905050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).