2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal

C9H13NO — CID 134389495

IUPAC2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal
SMILESC=C(C)/C(C)=C/N=C(\C)C=O
InChIInChI=1S/C9H13NO/c1-7(2)8(3)5-10-9(4)6-11/h5-6H,1H2,2-4H3/b8-5+,10-9+
InChIKeySMIYWWMVFKFASK-CPSCNVPRSA-N
MW151.21 g/mol
LogP2.13
Rot. Bonds3

About 2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal

2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal (PubChem CID 134389495) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal.

Molecular Properties

Compound Name2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal
PubChem CID134389495
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal
SMILESC=C(C)/C(C)=C/N=C(\C)C=O
InChIInChI=1S/C9H13NO/c1-7(2)8(3)5-10-9(4)6-11/h5-6H,1H2,2-4H3/b8-5+,10-9+
InChIKeySMIYWWMVFKFASK-CPSCNVPRSA-N
XLogP2.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal?
The IUPAC name of 2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal (CID 134389495) is 2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal.
What is the SMILES notation for 2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal?
The canonical SMILES for 2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal is C=C(C)/C(C)=C/N=C(\C)C=O.
What is the InChIKey of 2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal?
The InChIKey is SMIYWWMVFKFASK-CPSCNVPRSA-N. The full InChI is InChI=1S/C9H13NO/c1-7(2)8(3)5-10-9(4)6-11/h5-6H,1H2,2-4H3/b8-5+,10-9+.
What are the key properties of 2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal?
2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal has a molecular weight of 151.21 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal is sourced from PubChem (CID 134389495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).