2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal

C11H18O — CID 6365578

IUPAC2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal
SMILESC/C=C/C(C)(C=O)CC=C(C)C
InChIInChI=1S/C11H18O/c1-5-7-11(4,9-12)8-6-10(2)3/h5-7,9H,8H2,1-4H3/b7-5+
InChIKeyXXYFAGWOSDDCEC-FNORWQNLSA-N
MW166.26 g/mol
LogP3.12
Rot. Bonds4

About 2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal

2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal (PubChem CID 6365578) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal.

Molecular Properties

Compound Name2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal
PubChem CID6365578
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal
SMILESC/C=C/C(C)(C=O)CC=C(C)C
InChIInChI=1S/C11H18O/c1-5-7-11(4,9-12)8-6-10(2)3/h5-7,9H,8H2,1-4H3/b7-5+
InChIKeyXXYFAGWOSDDCEC-FNORWQNLSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.12
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'}

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Related Compounds

4-Nonenal, (4E)-
CID 5283337
Isocitral
CID 6428928
2,5-Dimethyl-2-vinyl-4-hexenal
CID 92018
5,9-Dimethyl-4,8-decadienal
CID 101854
4,8-Dimethyl-4,9-decadienal
CID 116736
4,7-Decadienal
CID 54099340
3,6-Octadienal, 3,7-dimethyl-, (Z)-
CID 20837773
3,6-Octadienal, 3,7-dimethyl-
CID 108355
2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde
CID 11819211
4-Heptenal, 2,5,6-trimethyl-
CID 163345
4,7-Decadienal, (4Z,7Z)-
CID 53249445
2,2,5-Trimethylhex-4-enal
CID 70467

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal?
The IUPAC name of 2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal (CID 6365578) is 2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal.
What is the SMILES notation for 2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal?
The canonical SMILES for 2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal is C/C=C/C(C)(C=O)CC=C(C)C.
What is the InChIKey of 2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal?
The InChIKey is XXYFAGWOSDDCEC-FNORWQNLSA-N. The full InChI is InChI=1S/C11H18O/c1-5-7-11(4,9-12)8-6-10(2)3/h5-7,9H,8H2,1-4H3/b7-5+.
What are the key properties of 2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal?
2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal has a molecular weight of 166.26 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-[(E)-prop-1-enyl]hex-4-enal is sourced from PubChem (CID 6365578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).