(E)-2-methylhex-2-enal

C7H12O — CID 5364534

IUPAC(E)-2-methylhex-2-enal
SMILESCCC/C=C(\C)C=O
InChIInChI=1S/C7H12O/c1-3-4-5-7(2)6-8/h5-6H,3-4H2,1-2H3/b7-5+
InChIKeyBRLKFSODKAIVGM-FNORWQNLSA-N
MW112.17 g/mol
LogP1.93
Rot. Bonds3

About (E)-2-methylhex-2-enal

(E)-2-methylhex-2-enal (PubChem CID 5364534) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (E)-2-methylhex-2-enal.

Molecular Properties

Compound Name(E)-2-methylhex-2-enal
PubChem CID5364534
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(E)-2-methylhex-2-enal
SMILESCCC/C=C(\C)C=O
InChIInChI=1S/C7H12O/c1-3-4-5-7(2)6-8/h5-6H,3-4H2,1-2H3/b7-5+
InChIKeyBRLKFSODKAIVGM-FNORWQNLSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.93
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'}

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Related Compounds

Citral
CID 638011
trans-2-Hexenal
CID 5281168
2-Heptenal
CID 5283316
(E)-2-Pentenal
CID 5364752
Orange Oil
CID 62161
Farnesal
CID 68150
trans-2,cis-6-Nonadienal
CID 643731
Neral
CID 643779
Hexenal
CID 10460
trans-2-Methyl-2-butenal
CID 5321950
alpha-Sinensal
CID 5281534
beta-SINENSAL
CID 5281535

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylhex-2-enal?
The IUPAC name of (E)-2-methylhex-2-enal (CID 5364534) is (E)-2-methylhex-2-enal.
What is the SMILES notation for (E)-2-methylhex-2-enal?
The canonical SMILES for (E)-2-methylhex-2-enal is CCC/C=C(\C)C=O.
What is the InChIKey of (E)-2-methylhex-2-enal?
The InChIKey is BRLKFSODKAIVGM-FNORWQNLSA-N. The full InChI is InChI=1S/C7H12O/c1-3-4-5-7(2)6-8/h5-6H,3-4H2,1-2H3/b7-5+.
What are the key properties of (E)-2-methylhex-2-enal?
(E)-2-methylhex-2-enal has a molecular weight of 112.17 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylhex-2-enal is sourced from PubChem (CID 5364534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).