(2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal

C8H9ClO — CID 170108495

IUPAC(2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal
SMILESC=C(Cl)/C=C\C=C(/C)C=O
InChIInChI=1S/C8H9ClO/c1-7(6-10)4-3-5-8(2)9/h3-6H,2H2,1H3/b5-3-,7-4+
InChIKeyJVCVIIDMRGQGKC-XKSOLRDRSA-N
MW156.61 g/mol
LogP2.44
Rot. Bonds3

About (2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal

(2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal (PubChem CID 170108495) has the molecular formula C8H9ClO and a molecular weight of 156.61 g/mol. Its IUPAC name is (2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal
PubChem CID170108495
Molecular FormulaC8H9ClO
Molecular Weight156.61 g/mol
Exact Mass156.03
IUPAC Name(2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal
SMILESC=C(Cl)/C=C\C=C(/C)C=O
InChIInChI=1S/C8H9ClO/c1-7(6-10)4-3-5-8(2)9/h3-6H,2H2,1H3/b5-3-,7-4+
InChIKeyJVCVIIDMRGQGKC-XKSOLRDRSA-N
XLogP2.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.61
LogP ≤ 52.44
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

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27-heptamethyloctacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenedial
CID 102290425
(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
CID 22096555
(2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial
CID 10975976
(2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
CID 158860721
(3Z,5E)-2,6-dichlorohepta-1,3,5-triene
CID 89197889
2,6,11,15-tetramethylhexadeca-2,4,6,10,12,14-hexaen-8-ynedial
CID 76625907
(2E,4Z)-6-chloro-N-methylhepta-2,4,6-trien-2-amine
CID 145165350
ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000
2-chloro-5-methylhepta-1,3,5-triene
CID 123971323
2,6-dimethylhepta-2,4-dienal
CID 171535580
(3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate
CID 54347723
2-methyl(113C)prop-2-enal
CID 71749931

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal?
The IUPAC name of (2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal (CID 170108495) is (2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal.
What is the SMILES notation for (2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal?
The canonical SMILES for (2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal is C=C(Cl)/C=C\C=C(/C)C=O.
What is the InChIKey of (2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal?
The InChIKey is JVCVIIDMRGQGKC-XKSOLRDRSA-N. The full InChI is InChI=1S/C8H9ClO/c1-7(6-10)4-3-5-8(2)9/h3-6H,2H2,1H3/b5-3-,7-4+.
What are the key properties of (2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal?
(2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal has a molecular weight of 156.61 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal is sourced from PubChem (CID 170108495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).