1-(2-methoxyphenyl)hept-6-en-1-one

C14H18O2 — CID 159355856

IUPAC1-(2-methoxyphenyl)hept-6-en-1-one
SMILESC=CCCCCC(=O)c1ccccc1OC
InChIInChI=1S/C14H18O2/c1-3-4-5-6-10-13(15)12-9-7-8-11-14(12)16-2/h3,7-9,11H,1,4-6,10H2,2H3
InChIKeyDSZRZDNPPRHOKK-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.62
Rot. Bonds7

About 1-(2-methoxyphenyl)hept-6-en-1-one

1-(2-methoxyphenyl)hept-6-en-1-one (PubChem CID 159355856) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)hept-6-en-1-one.

Molecular Properties

Compound Name1-(2-methoxyphenyl)hept-6-en-1-one
PubChem CID159355856
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-(2-methoxyphenyl)hept-6-en-1-one
SMILESC=CCCCCC(=O)c1ccccc1OC
InChIInChI=1S/C14H18O2/c1-3-4-5-6-10-13(15)12-9-7-8-11-14(12)16-2/h3,7-9,11H,1,4-6,10H2,2H3
InChIKeyDSZRZDNPPRHOKK-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)hept-6-en-1-one?
The IUPAC name of 1-(2-methoxyphenyl)hept-6-en-1-one (CID 159355856) is 1-(2-methoxyphenyl)hept-6-en-1-one.
What is the SMILES notation for 1-(2-methoxyphenyl)hept-6-en-1-one?
The canonical SMILES for 1-(2-methoxyphenyl)hept-6-en-1-one is C=CCCCCC(=O)c1ccccc1OC.
What is the InChIKey of 1-(2-methoxyphenyl)hept-6-en-1-one?
The InChIKey is DSZRZDNPPRHOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-5-6-10-13(15)12-9-7-8-11-14(12)16-2/h3,7-9,11H,1,4-6,10H2,2H3.
What are the key properties of 1-(2-methoxyphenyl)hept-6-en-1-one?
1-(2-methoxyphenyl)hept-6-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)hept-6-en-1-one is sourced from PubChem (CID 159355856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).