1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one

C14H16O2 — CID 89224074

IUPAC1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1cc(CC)cc(OC(C)C)c1
InChIInChI=1S/C14H16O2/c1-5-11-7-12(14(15)6-2)9-13(8-11)16-10(3)4/h2,7-10H,5H2,1,3-4H3
InChIKeyHPTBAPDRWHNEGM-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.85
Rot. Bonds4

About 1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one

1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one (PubChem CID 89224074) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one
PubChem CID89224074
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1cc(CC)cc(OC(C)C)c1
InChIInChI=1S/C14H16O2/c1-5-11-7-12(14(15)6-2)9-13(8-11)16-10(3)4/h2,7-10H,5H2,1,3-4H3
InChIKeyHPTBAPDRWHNEGM-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one (CID 89224074) is 1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one is C#CC(=O)c1cc(CC)cc(OC(C)C)c1.
What is the InChIKey of 1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one?
The InChIKey is HPTBAPDRWHNEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-5-11-7-12(14(15)6-2)9-13(8-11)16-10(3)4/h2,7-10H,5H2,1,3-4H3.
What are the key properties of 1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one?
1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 89224074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).