(2E)-2-[(4-methylphenyl)methylidene]heptanal

C15H20O — CID 6365995

IUPAC(2E)-2-[(4-methylphenyl)methylidene]heptanal
SMILESCCCCC/C(C=O)=C\c1ccc(C)cc1
InChIInChI=1S/C15H20O/c1-3-4-5-6-15(12-16)11-14-9-7-13(2)8-10-14/h7-12H,3-6H2,1-2H3/b15-11+
InChIKeyVHBOIZSCWFNPBM-RVDMUPIBSA-N
MW216.32 g/mol
LogP4.16
Rot. Bonds6

About (2E)-2-[(4-methylphenyl)methylidene]heptanal

(2E)-2-[(4-methylphenyl)methylidene]heptanal (PubChem CID 6365995) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (2E)-2-[(4-methylphenyl)methylidene]heptanal.

Molecular Properties

Compound Name(2E)-2-[(4-methylphenyl)methylidene]heptanal
PubChem CID6365995
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(2E)-2-[(4-methylphenyl)methylidene]heptanal
SMILESCCCCC/C(C=O)=C\c1ccc(C)cc1
InChIInChI=1S/C15H20O/c1-3-4-5-6-15(12-16)11-14-9-7-13(2)8-10-14/h7-12H,3-6H2,1-2H3/b15-11+
InChIKeyVHBOIZSCWFNPBM-RVDMUPIBSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cinnamaldehyde
CID 637511
Benzaldehyde
CID 240
Phenylacetaldehyde
CID 998
Lilial
CID 228987
Cyclamen aldehyde
CID 517827
4-Methylbenzaldehyde
CID 7725
alpha-Hexylcinnamaldehyde
CID 1550884
Benzenepropanal
CID 7707
2-Methylbenzaldehyde
CID 10722
2-Benzylideneheptanal
CID 1712058
4-Ethylbenzaldehyde
CID 20861
Cuminaldehyde
CID 326

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methylphenyl)methylidene]heptanal?
The IUPAC name of (2E)-2-[(4-methylphenyl)methylidene]heptanal (CID 6365995) is (2E)-2-[(4-methylphenyl)methylidene]heptanal.
What is the SMILES notation for (2E)-2-[(4-methylphenyl)methylidene]heptanal?
The canonical SMILES for (2E)-2-[(4-methylphenyl)methylidene]heptanal is CCCCC/C(C=O)=C\c1ccc(C)cc1.
What is the InChIKey of (2E)-2-[(4-methylphenyl)methylidene]heptanal?
The InChIKey is VHBOIZSCWFNPBM-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H20O/c1-3-4-5-6-15(12-16)11-14-9-7-13(2)8-10-14/h7-12H,3-6H2,1-2H3/b15-11+.
What are the key properties of (2E)-2-[(4-methylphenyl)methylidene]heptanal?
(2E)-2-[(4-methylphenyl)methylidene]heptanal has a molecular weight of 216.32 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methylphenyl)methylidene]heptanal is sourced from PubChem (CID 6365995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).