1-(2-pent-4-ynoxyphenyl)propan-1-one

C14H16O2 — CID 115870719

IUPAC1-(2-pent-4-ynoxyphenyl)propan-1-one
SMILESC#CCCCOc1ccccc1C(=O)CC
InChIInChI=1S/C14H16O2/c1-3-5-8-11-16-14-10-7-6-9-12(14)13(15)4-2/h1,6-7,9-10H,4-5,8,11H2,2H3
InChIKeyHKLGMMVAMWFZDZ-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.07
Rot. Bonds6

About 1-(2-pent-4-ynoxyphenyl)propan-1-one

1-(2-pent-4-ynoxyphenyl)propan-1-one (PubChem CID 115870719) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(2-pent-4-ynoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-pent-4-ynoxyphenyl)propan-1-one
PubChem CID115870719
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-(2-pent-4-ynoxyphenyl)propan-1-one
SMILESC#CCCCOc1ccccc1C(=O)CC
InChIInChI=1S/C14H16O2/c1-3-5-8-11-16-14-10-7-6-9-12(14)13(15)4-2/h1,6-7,9-10H,4-5,8,11H2,2H3
InChIKeyHKLGMMVAMWFZDZ-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(methoxymethoxy)phenyl]propan-1-one
CID 15053855
ethane;1-(2-ethoxyphenyl)propan-1-one
CID 145111899
2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
CID 106710594
1-[2-[2-(diethylamino)ethoxy]phenyl]propan-1-one;hydrobromide
CID 117068814
1-(2-but-2-ynoxyphenyl)propan-1-one
CID 62312337
2-ethoxy-N-pent-4-ynylbenzamide
CID 103709030
1-[2-(2,2-difluoroethoxy)phenyl]propan-1-one
CID 60921638
1-[2-[(2-chlorophenyl)methoxy]phenyl]propan-1-one
CID 29287743
1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]butoxy]phenyl]propan-1-one
CID 7380349
2-amino-1-(2-hexadecoxyphenyl)ethanone
CID 170860308
1-[2-(2-methoxyethoxy)phenyl]pentan-1-one
CID 104659358
2-[2-(but-3-ynylamino)ethoxy]benzoic acid
CID 103251096

Frequently Asked Questions

What is the IUPAC name of 1-(2-pent-4-ynoxyphenyl)propan-1-one?
The IUPAC name of 1-(2-pent-4-ynoxyphenyl)propan-1-one (CID 115870719) is 1-(2-pent-4-ynoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(2-pent-4-ynoxyphenyl)propan-1-one?
The canonical SMILES for 1-(2-pent-4-ynoxyphenyl)propan-1-one is C#CCCCOc1ccccc1C(=O)CC.
What is the InChIKey of 1-(2-pent-4-ynoxyphenyl)propan-1-one?
The InChIKey is HKLGMMVAMWFZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-5-8-11-16-14-10-7-6-9-12(14)13(15)4-2/h1,6-7,9-10H,4-5,8,11H2,2H3.
What are the key properties of 1-(2-pent-4-ynoxyphenyl)propan-1-one?
1-(2-pent-4-ynoxyphenyl)propan-1-one has a molecular weight of 216.28 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pent-4-ynoxyphenyl)propan-1-one is sourced from PubChem (CID 115870719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).