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

C12H12O2 — CID 15328999

IUPAC1-(4-prop-2-ynoxyphenyl)propan-1-one
SMILESC#CCOc1ccc(C(=O)CC)cc1
InChIInChI=1S/C12H12O2/c1-3-9-14-11-7-5-10(6-8-11)12(13)4-2/h1,5-8H,4,9H2,2H3
InChIKeyVRMPBIGCBLIDIQ-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.29
Rot. Bonds4

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

1-(4-prop-2-ynoxyphenyl)propan-1-one (PubChem CID 15328999) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-(4-prop-2-ynoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-prop-2-ynoxyphenyl)propan-1-one
PubChem CID15328999
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name1-(4-prop-2-ynoxyphenyl)propan-1-one
SMILESC#CCOc1ccc(C(=O)CC)cc1
InChIInChI=1S/C12H12O2/c1-3-9-14-11-7-5-10(6-8-11)12(13)4-2/h1,5-8H,4,9H2,2H3
InChIKeyVRMPBIGCBLIDIQ-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.29
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

2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886
(4-hydroxyphenyl)-(4-prop-2-ynoxyphenyl)methanone
CID 46229706
1-ethoxy-4-prop-2-ynoxybenzene
CID 20701293
[4-(ethoxymethyl)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 139459884
1-(4-prop-2-ynoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 18175635
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
3-(4-propanoylphenoxy)propanoic acid
CID 3050237
[4-(3-iodopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 88929462
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
1-(4-propanoylphenoxy)pentan-2-one
CID 62043613
3-(4-prop-2-ynoxybenzoyl)benzoyl chloride
CID 170346190
[4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 53312176

Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-ynoxyphenyl)propan-1-one?
The IUPAC name of 1-(4-prop-2-ynoxyphenyl)propan-1-one (CID 15328999) is 1-(4-prop-2-ynoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(4-prop-2-ynoxyphenyl)propan-1-one?
The canonical SMILES for 1-(4-prop-2-ynoxyphenyl)propan-1-one is C#CCOc1ccc(C(=O)CC)cc1.
What is the InChIKey of 1-(4-prop-2-ynoxyphenyl)propan-1-one?
The InChIKey is VRMPBIGCBLIDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-9-14-11-7-5-10(6-8-11)12(13)4-2/h1,5-8H,4,9H2,2H3.
What are the key properties of 1-(4-prop-2-ynoxyphenyl)propan-1-one?
1-(4-prop-2-ynoxyphenyl)propan-1-one has a molecular weight of 188.23 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-ynoxyphenyl)propan-1-one is sourced from PubChem (CID 15328999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).