2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal

C15H18O — CID 79977672

IUPAC2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal
SMILESCC(C)C(C=O)=Cc1cccc(C2CC2)c1
InChIInChI=1S/C15H18O/c1-11(2)15(10-16)9-12-4-3-5-14(8-12)13-6-7-13/h3-5,8-11,13H,6-7H2,1-2H3
InChIKeyUPNAJVFWZIZOSU-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.80
Rot. Bonds4

About 2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal

2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal (PubChem CID 79977672) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal.

Molecular Properties

Compound Name2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal
PubChem CID79977672
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal
SMILESCC(C)C(C=O)=Cc1cccc(C2CC2)c1
InChIInChI=1S/C15H18O/c1-11(2)15(10-16)9-12-4-3-5-14(8-12)13-6-7-13/h3-5,8-11,13H,6-7H2,1-2H3
InChIKeyUPNAJVFWZIZOSU-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.80
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

2-[(3-cyclopropylphenyl)methylidene]-3-methylbutan-1-amine
CID 79977385
2-[(3-cyclopropylphenyl)methylidene]butanal
CID 79977528
(2E)-2-[(3-cyclopropylphenyl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79976727
2-[(3-cyclopropylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79977825
3-(3-cyclopropylphenyl)-2-methylprop-2-enoic acid
CID 79984292
2-[[3-(methoxymethyl)phenyl]methylidene]-3-methylbutanal
CID 79334388
N-[(3-cyclopropylphenyl)methylidene]hydroxylamine
CID 79977457
3-(3-cyclopropylphenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79978296
(E)-4-(3-cyclopropylphenyl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093635
3-(3-cyclopentylphenyl)-2-methylprop-2-enoic acid
CID 66902963
3-(4-fluorocyclohexyl)benzaldehyde
CID 115024648
2-[(3-cyclopropylphenyl)methylidene]-N-methylbutan-1-amine
CID 79977678

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal?
The IUPAC name of 2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal (CID 79977672) is 2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal.
What is the SMILES notation for 2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal?
The canonical SMILES for 2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal is CC(C)C(C=O)=Cc1cccc(C2CC2)c1.
What is the InChIKey of 2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal?
The InChIKey is UPNAJVFWZIZOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O/c1-11(2)15(10-16)9-12-4-3-5-14(8-12)13-6-7-13/h3-5,8-11,13H,6-7H2,1-2H3.
What are the key properties of 2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal?
2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal has a molecular weight of 214.31 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropylphenyl)methylidene]-3-methylbutanal is sourced from PubChem (CID 79977672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).