(13E,15E)-13,16-dibromooctacosa-13,15-diene

C28H52Br2 — CID 101467578

IUPAC(13E,15E)-13,16-dibromooctacosa-13,15-diene
SMILESCCCCCCCCCCCC/C(Br)=C\C=C(\Br)CCCCCCCCCCCC
InChIInChI=1S/C28H52Br2/c1-3-5-7-9-11-13-15-17-19-21-23-27(29)25-26-28(30)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3/b27-25+,28-26+
InChIKeyYWUTZCWFCXFCGU-NBHCHVEOSA-N
MW548.53 g/mol
LogP12.17
Rot. Bonds23

About (13E,15E)-13,16-dibromooctacosa-13,15-diene

(13E,15E)-13,16-dibromooctacosa-13,15-diene (PubChem CID 101467578) has the molecular formula C28H52Br2 and a molecular weight of 548.53 g/mol. Its IUPAC name is (13E,15E)-13,16-dibromooctacosa-13,15-diene.

Molecular Properties

Compound Name(13E,15E)-13,16-dibromooctacosa-13,15-diene
PubChem CID101467578
Molecular FormulaC28H52Br2
Molecular Weight548.53 g/mol
Exact Mass546.24
IUPAC Name(13E,15E)-13,16-dibromooctacosa-13,15-diene
SMILESCCCCCCCCCCCC/C(Br)=C\C=C(\Br)CCCCCCCCCCCC
InChIInChI=1S/C28H52Br2/c1-3-5-7-9-11-13-15-17-19-21-23-27(29)25-26-28(30)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3/b27-25+,28-26+
InChIKeyYWUTZCWFCXFCGU-NBHCHVEOSA-N
XLogP12.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-bromooct-2-ene
CID 13181431
(E)-1,2-dibromohept-1-ene
CID 134985754
(E)-1,2-diiododec-1-ene
CID 11361339
hexadecanoyl bromide
CID 10041615
2-bromotetradec-1-ene
CID 2757183
CID 18986095
CID 18986095
nonadecan-7-one
CID 12913434
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888

Frequently Asked Questions

What is the IUPAC name of (13E,15E)-13,16-dibromooctacosa-13,15-diene?
The IUPAC name of (13E,15E)-13,16-dibromooctacosa-13,15-diene (CID 101467578) is (13E,15E)-13,16-dibromooctacosa-13,15-diene.
What is the SMILES notation for (13E,15E)-13,16-dibromooctacosa-13,15-diene?
The canonical SMILES for (13E,15E)-13,16-dibromooctacosa-13,15-diene is CCCCCCCCCCCC/C(Br)=C\C=C(\Br)CCCCCCCCCCCC.
What is the InChIKey of (13E,15E)-13,16-dibromooctacosa-13,15-diene?
The InChIKey is YWUTZCWFCXFCGU-NBHCHVEOSA-N. The full InChI is InChI=1S/C28H52Br2/c1-3-5-7-9-11-13-15-17-19-21-23-27(29)25-26-28(30)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3/b27-25+,28-26+.
What are the key properties of (13E,15E)-13,16-dibromooctacosa-13,15-diene?
(13E,15E)-13,16-dibromooctacosa-13,15-diene has a molecular weight of 548.53 g/mol, XLogP of 12.17, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (13E,15E)-13,16-dibromooctacosa-13,15-diene is sourced from PubChem (CID 101467578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).