(2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal

C9H9BrO — CID 170124867

IUPAC(2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal
SMILESC=C/C=C\C(C=O)=C(\Br)C=C
InChIInChI=1S/C9H9BrO/c1-3-5-6-8(7-11)9(10)4-2/h3-7H,1-2H2/b6-5-,9-8-
InChIKeyLDJZHUSHKVEKOP-AFJQJTPPSA-N
MW213.07 g/mol
LogP2.76
Rot. Bonds4

About (2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal

(2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal (PubChem CID 170124867) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is (2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal.

Molecular Properties

Compound Name(2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal
PubChem CID170124867
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name(2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal
SMILESC=C/C=C\C(C=O)=C(\Br)C=C
InChIInChI=1S/C9H9BrO/c1-3-5-6-8(7-11)9(10)4-2/h3-7H,1-2H2/b6-5-,9-8-
InChIKeyLDJZHUSHKVEKOP-AFJQJTPPSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-bromohexa-1,3,5-triene
CID 91549125
(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;methane
CID 156726265
(3E,5Z)-5-bromo-7,7-dimethylocta-1,3,5-triene
CID 12002581
(2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal
CID 155731494
(3Z,5E,6E)-5-ethylidene-6-methylocta-1,3,6-triene
CID 155717462
(3Z,7Z)-2-fluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 143982603
ethenyl (2E)-penta-2,4-dienoate
CID 87528503
(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene
CID 146621151
(3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one
CID 101443501
ethane;methane;(3E,5Z)-3-methyl-4-[(Z)-prop-1-enyl]octa-1,3,5,7-tetraene
CID 143006430
ethane;(2Z)-penta-2,4-dienamide
CID 143902044
bis[(3Z)-hexa-1,3,5-trien-2-yl]boranyl formate
CID 143940912

Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal?
The IUPAC name of (2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal (CID 170124867) is (2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal.
What is the SMILES notation for (2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal?
The canonical SMILES for (2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal is C=C/C=C\C(C=O)=C(\Br)C=C.
What is the InChIKey of (2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal?
The InChIKey is LDJZHUSHKVEKOP-AFJQJTPPSA-N. The full InChI is InChI=1S/C9H9BrO/c1-3-5-6-8(7-11)9(10)4-2/h3-7H,1-2H2/b6-5-,9-8-.
What are the key properties of (2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal?
(2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal has a molecular weight of 213.07 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-2-(1-bromoprop-2-enylidene)hexa-3,5-dienal is sourced from PubChem (CID 170124867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).