1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione

C14H14O3 — CID 164936128

IUPAC1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione
SMILESC#CCOc1ccc(CC(=O)CC(C)=O)cc1
InChIInChI=1S/C14H14O3/c1-3-8-17-14-6-4-12(5-7-14)10-13(16)9-11(2)15/h1,4-7H,8-10H2,2H3
InChIKeyHDVIAVPETYNJAL-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.79
Rot. Bonds6

About 1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione

1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione (PubChem CID 164936128) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione.

Molecular Properties

Compound Name1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione
PubChem CID164936128
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione
SMILESC#CCOc1ccc(CC(=O)CC(C)=O)cc1
InChIInChI=1S/C14H14O3/c1-3-8-17-14-6-4-12(5-7-14)10-13(16)9-11(2)15/h1,4-7H,8-10H2,2H3
InChIKeyHDVIAVPETYNJAL-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate
CID 61299171
N-methyl-1-(4-prop-2-ynoxyphenyl)methanamine
CID 60809338
2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886
ethane;1-(4-methylphenyl)pentane-2,4-dione
CID 142280927
1-(4-fluorophenyl)pentane-2,4-dione
CID 57447744
1-(2-fluoro-4-prop-2-ynoxyphenyl)propan-2-one
CID 125487739
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
1-ethoxy-4-prop-2-ynoxybenzene
CID 20701293
[4-(ethoxymethyl)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 139459884
4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol
CID 111448736
2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol
CID 115656403
(2R)-2-ethoxy-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 94814042

Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione?
The IUPAC name of 1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione (CID 164936128) is 1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione.
What is the SMILES notation for 1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione?
The canonical SMILES for 1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione is C#CCOc1ccc(CC(=O)CC(C)=O)cc1.
What is the InChIKey of 1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione?
The InChIKey is HDVIAVPETYNJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-3-8-17-14-6-4-12(5-7-14)10-13(16)9-11(2)15/h1,4-7H,8-10H2,2H3.
What are the key properties of 1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione?
1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione has a molecular weight of 230.26 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-ynoxyphenyl)pentane-2,4-dione is sourced from PubChem (CID 164936128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).