2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde

C15H18O2 — CID 129257746

IUPAC2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde
SMILESC=C(CCCC(C)=O)c1ccc(C)c(C=O)c1
InChIInChI=1S/C15H18O2/c1-11(5-4-6-13(3)17)14-8-7-12(2)15(9-14)10-16/h7-10H,1,4-6H2,2-3H3
InChIKeyUMYZWVDGTHQSNE-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.58
Rot. Bonds6

About 2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde

2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde (PubChem CID 129257746) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde
PubChem CID129257746
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde
SMILESC=C(CCCC(C)=O)c1ccc(C)c(C=O)c1
InChIInChI=1S/C15H18O2/c1-11(5-4-6-13(3)17)14-8-7-12(2)15(9-14)10-16/h7-10H,1,4-6H2,2-3H3
InChIKeyUMYZWVDGTHQSNE-UHFFFAOYSA-N
XLogP3.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde?
The IUPAC name of 2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde (CID 129257746) is 2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde.
What is the SMILES notation for 2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde?
The canonical SMILES for 2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde is C=C(CCCC(C)=O)c1ccc(C)c(C=O)c1.
What is the InChIKey of 2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde?
The InChIKey is UMYZWVDGTHQSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-11(5-4-6-13(3)17)14-8-7-12(2)15(9-14)10-16/h7-10H,1,4-6H2,2-3H3.
What are the key properties of 2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde?
2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde has a molecular weight of 230.31 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(6-oxohept-1-en-2-yl)benzaldehyde is sourced from PubChem (CID 129257746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).