1-(4-methoxyphenyl)hept-3-yn-1-one

C14H16O2 — CID 175020009

IUPAC1-(4-methoxyphenyl)hept-3-yn-1-one
SMILESCCCC#CCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H16O2/c1-3-4-5-6-7-14(15)12-8-10-13(16-2)11-9-12/h8-11H,3-4,7H2,1-2H3
InChIKeyQDOIGQWYJIZQIV-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.07
Rot. Bonds4

About 1-(4-methoxyphenyl)hept-3-yn-1-one

1-(4-methoxyphenyl)hept-3-yn-1-one (PubChem CID 175020009) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)hept-3-yn-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)hept-3-yn-1-one
PubChem CID175020009
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-(4-methoxyphenyl)hept-3-yn-1-one
SMILESCCCC#CCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H16O2/c1-3-4-5-6-7-14(15)12-8-10-13(16-2)11-9-12/h8-11H,3-4,7H2,1-2H3
InChIKeyQDOIGQWYJIZQIV-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
1-(4-methoxyphenyl)hex-4-yn-1-one
CID 104803009
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
2-methoxy-1-[4-(4-methoxyphenyl)phenyl]ethanone
CID 82053413
hex-3-ynyl 4-methoxybenzoate
CID 122365830
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
3-bromo-1-(4-methoxyphenyl)heptan-1-one
CID 22934236

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)hept-3-yn-1-one?
The IUPAC name of 1-(4-methoxyphenyl)hept-3-yn-1-one (CID 175020009) is 1-(4-methoxyphenyl)hept-3-yn-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)hept-3-yn-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)hept-3-yn-1-one is CCCC#CCC(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)hept-3-yn-1-one?
The InChIKey is QDOIGQWYJIZQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-4-5-6-7-14(15)12-8-10-13(16-2)11-9-12/h8-11H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)hept-3-yn-1-one?
1-(4-methoxyphenyl)hept-3-yn-1-one has a molecular weight of 216.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)hept-3-yn-1-one is sourced from PubChem (CID 175020009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).