1-(3-methoxyphenyl)hex-4-yn-2-one

C13H14O2 — CID 62311381

IUPAC1-(3-methoxyphenyl)hex-4-yn-2-one
SMILESCC#CCC(=O)Cc1cccc(OC)c1
InChIInChI=1S/C13H14O2/c1-3-4-7-12(14)9-11-6-5-8-13(10-11)15-2/h5-6,8,10H,7,9H2,1-2H3
InChIKeyNTAAHDVJYXUKDZ-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.22
Rot. Bonds4

About 1-(3-methoxyphenyl)hex-4-yn-2-one

1-(3-methoxyphenyl)hex-4-yn-2-one (PubChem CID 62311381) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)hex-4-yn-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)hex-4-yn-2-one
PubChem CID62311381
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name1-(3-methoxyphenyl)hex-4-yn-2-one
SMILESCC#CCC(=O)Cc1cccc(OC)c1
InChIInChI=1S/C13H14O2/c1-3-4-7-12(14)9-11-6-5-8-13(10-11)15-2/h5-6,8,10H,7,9H2,1-2H3
InChIKeyNTAAHDVJYXUKDZ-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.22
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

5-hydroxy-1-(3-methoxyphenyl)pentan-2-one
CID 106677432
1-(4-bromophenyl)-3-(3-methoxyphenyl)propan-2-one
CID 55090408
1-(3,5-difluorophenyl)-3-(3-methoxyphenyl)propan-2-one
CID 62620261
1-(2-aminoethoxy)-3-(3-methoxyphenyl)propan-2-one
CID 116590894
1-(3-methoxyphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621028
1-(3-methoxyphenyl)-3-(2-methylphenyl)propan-2-one
CID 61263840
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
4-(ethylamino)-1-(3-methoxyphenyl)butan-2-one
CID 116565758
bis(3-but-2-ynylphenyl) carbonate
CID 57023323
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
1-(5-chloro-2-fluorophenyl)-3-(3-methoxyphenyl)propan-2-one
CID 103047948

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)hex-4-yn-2-one?
The IUPAC name of 1-(3-methoxyphenyl)hex-4-yn-2-one (CID 62311381) is 1-(3-methoxyphenyl)hex-4-yn-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)hex-4-yn-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)hex-4-yn-2-one is CC#CCC(=O)Cc1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)hex-4-yn-2-one?
The InChIKey is NTAAHDVJYXUKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-4-7-12(14)9-11-6-5-8-13(10-11)15-2/h5-6,8,10H,7,9H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)hex-4-yn-2-one?
1-(3-methoxyphenyl)hex-4-yn-2-one has a molecular weight of 202.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)hex-4-yn-2-one is sourced from PubChem (CID 62311381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).