(2E)-2-ethenyl-5-methylhexa-2,5-dienal

C9H12O — CID 145355819

IUPAC(2E)-2-ethenyl-5-methylhexa-2,5-dienal
SMILESC=C/C(C=O)=C\CC(=C)C
InChIInChI=1S/C9H12O/c1-4-9(7-10)6-5-8(2)3/h4,6-7H,1-2,5H2,3H3/b9-6+
InChIKeyBROYIEWXPRWBHG-RMKNXTFCSA-N
MW136.19 g/mol
LogP2.26
Rot. Bonds4

About (2E)-2-ethenyl-5-methylhexa-2,5-dienal

(2E)-2-ethenyl-5-methylhexa-2,5-dienal (PubChem CID 145355819) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (2E)-2-ethenyl-5-methylhexa-2,5-dienal.

Molecular Properties

Compound Name(2E)-2-ethenyl-5-methylhexa-2,5-dienal
PubChem CID145355819
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(2E)-2-ethenyl-5-methylhexa-2,5-dienal
SMILESC=C/C(C=O)=C\CC(=C)C
InChIInChI=1S/C9H12O/c1-4-9(7-10)6-5-8(2)3/h4,6-7H,1-2,5H2,3H3/b9-6+
InChIKeyBROYIEWXPRWBHG-RMKNXTFCSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-ethenyl-6-methylhepta-2,5-dienal
CID 5369951
3,6-dimethylhepta-1,3,6-triene
CID 123605214
(E)-2-ethenyl-4-methylidenehex-2-enal
CID 142874155
(3Z)-3,6-dimethylhepta-3,6-dienoic acid
CID 14844134
2-methyl(113C)prop-2-enal
CID 71749931
(2E,4Z)-2-ethenyl-4-ethylhexa-2,4-dienal
CID 143311273
(2E,4Z)-2-ethenylhepta-2,4-dienal
CID 129060259
(2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal
CID 144880965
2-methyl-6-methylideneocta-2,7-dienal
CID 57156590
2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
ethanol;2-methylprop-2-enal
CID 88639201
(2Z,4E)-7-methylocta-2,4,7-trien-4-amine
CID 89010551

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethenyl-5-methylhexa-2,5-dienal?
The IUPAC name of (2E)-2-ethenyl-5-methylhexa-2,5-dienal (CID 145355819) is (2E)-2-ethenyl-5-methylhexa-2,5-dienal.
What is the SMILES notation for (2E)-2-ethenyl-5-methylhexa-2,5-dienal?
The canonical SMILES for (2E)-2-ethenyl-5-methylhexa-2,5-dienal is C=C/C(C=O)=C\CC(=C)C.
What is the InChIKey of (2E)-2-ethenyl-5-methylhexa-2,5-dienal?
The InChIKey is BROYIEWXPRWBHG-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H12O/c1-4-9(7-10)6-5-8(2)3/h4,6-7H,1-2,5H2,3H3/b9-6+.
What are the key properties of (2E)-2-ethenyl-5-methylhexa-2,5-dienal?
(2E)-2-ethenyl-5-methylhexa-2,5-dienal has a molecular weight of 136.19 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethenyl-5-methylhexa-2,5-dienal is sourced from PubChem (CID 145355819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).