2-Benzylideneheptanal

C14H18O — CID 1712058

IUPAC(2Z)-2-benzylideneheptanal
SMILESCCCCC/C(=C/C1=CC=CC=C1)/C=O
InChIInChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-
InChIKeyHMKKIXGYKWDQSV-KAMYIIQDSA-N
MW202.29 g/mol
LogP4.20
Rot. Bonds6

About 2-Benzylideneheptanal

2-Benzylideneheptanal (PubChem CID 1712058) has the molecular formula C14H18O and a molecular weight of 202.29 g/mol. Its IUPAC name is (2Z)-2-benzylideneheptanal.

Molecular Properties

Compound Name2-Benzylideneheptanal
PubChem CID1712058
Molecular FormulaC14H18O
Molecular Weight202.29 g/mol
Exact Mass202.14
IUPAC Name(2Z)-2-benzylideneheptanal
SMILESCCCCC/C(=C/C1=CC=CC=C1)/C=O
InChIInChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-
InChIKeyHMKKIXGYKWDQSV-KAMYIIQDSA-N
XLogP4.20
TPSA17.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity199

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 54.20
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
Acetophenone
CID 7410
Phthalaldehyde
CID 4807
Phenylacetaldehyde
CID 998
Lilial
CID 228987
Cyclamen aldehyde
CID 517827
4-Methylbenzaldehyde
CID 7725
alpha-Hexylcinnamaldehyde
CID 1550884
1-Phenyl-1-propanone
CID 7148
Benzenepropanal
CID 7707
2-Methylbenzaldehyde
CID 10722

Frequently Asked Questions

What is the IUPAC name of 2-Benzylideneheptanal?
The IUPAC name of 2-Benzylideneheptanal (CID 1712058) is (2Z)-2-benzylideneheptanal.
What is the SMILES notation for 2-Benzylideneheptanal?
The canonical SMILES for 2-Benzylideneheptanal is CCCCC/C(=C/C1=CC=CC=C1)/C=O.
What is the InChIKey of 2-Benzylideneheptanal?
The InChIKey is HMKKIXGYKWDQSV-KAMYIIQDSA-N. The full InChI is InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-.
What are the key properties of 2-Benzylideneheptanal?
2-Benzylideneheptanal has a molecular weight of 202.29 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Benzylideneheptanal is sourced from PubChem (CID 1712058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).