(5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene

C29H41Br — CID 176958286

IUPAC(5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene
SMILESC=C/C(Br)=c1/cccc/c1=C(/CC)CCC.CC/C=C/C=C\C1=C(C)C(C)CCC1
InChIInChI=1S/C15H19Br.C14H22/c1-4-9-12(5-2)13-10-7-8-11-14(13)15(16)6-3;1-4-5-6-7-10-14-11-8-9-12(2)13(14)3/h6-8,10-11H,3-5,9H2,1-2H3;5-7,10,12H,4,8-9,11H2,1-3H3/b13-12+,15-14+;6-5+,10-7-
InChIKeyKNKKXIKFYLNYGI-YMYPORLGSA-N
MW469.55 g/mol
LogP8.38
Rot. Bonds7

About (5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene

(5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene (PubChem CID 176958286) has the molecular formula C29H41Br and a molecular weight of 469.55 g/mol. Its IUPAC name is (5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene.

Molecular Properties

Compound Name(5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene
PubChem CID176958286
Molecular FormulaC29H41Br
Molecular Weight469.55 g/mol
Exact Mass468.24
IUPAC Name(5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene
SMILESC=C/C(Br)=c1/cccc/c1=C(/CC)CCC.CC/C=C/C=C\C1=C(C)C(C)CCC1
InChIInChI=1S/C15H19Br.C14H22/c1-4-9-12(5-2)13-10-7-8-11-14(13)15(16)6-3;1-4-5-6-7-10-14-11-8-9-12(2)13(14)3/h6-8,10-11H,3-5,9H2,1-2H3;5-7,10,12H,4,8-9,11H2,1-3H3/b13-12+,15-14+;6-5+,10-7-
InChIKeyKNKKXIKFYLNYGI-YMYPORLGSA-N
XLogP8.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene?
The IUPAC name of (5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene (CID 176958286) is (5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene.
What is the SMILES notation for (5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene?
The canonical SMILES for (5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene is C=C/C(Br)=c1/cccc/c1=C(/CC)CCC.CC/C=C/C=C\C1=C(C)C(C)CCC1.
What is the InChIKey of (5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene?
The InChIKey is KNKKXIKFYLNYGI-YMYPORLGSA-N. The full InChI is InChI=1S/C15H19Br.C14H22/c1-4-9-12(5-2)13-10-7-8-11-14(13)15(16)6-3;1-4-5-6-7-10-14-11-8-9-12(2)13(14)3/h6-8,10-11H,3-5,9H2,1-2H3;5-7,10,12H,4,8-9,11H2,1-3H3/b13-12+,15-14+;6-5+,10-7-.
What are the key properties of (5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene?
(5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene has a molecular weight of 469.55 g/mol, XLogP of 8.38, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-5-(1-bromoprop-2-enylidene)-6-hexan-3-ylidenecyclohexa-1,3-diene;1-[(1Z,3E)-hexa-1,3-dienyl]-2,3-dimethylcyclohexene is sourced from PubChem (CID 176958286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).