2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one

C15H16O3 — CID 14161336

IUPAC2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one
SMILESC#CCOc1ccc2c(c1C)OC(C)(C)CC2=O
InChIInChI=1S/C15H16O3/c1-5-8-17-13-7-6-11-12(16)9-15(3,4)18-14(11)10(13)2/h1,6-7H,8-9H2,2-4H3
InChIKeyKJUSOHNZHFUZGR-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.75
Rot. Bonds2

About 2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one

2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one (PubChem CID 14161336) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one.

Molecular Properties

Compound Name2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one
PubChem CID14161336
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one
SMILESC#CCOc1ccc2c(c1C)OC(C)(C)CC2=O
InChIInChI=1S/C15H16O3/c1-5-8-17-13-7-6-11-12(16)9-15(3,4)18-14(11)10(13)2/h1,6-7H,8-9H2,2-4H3
InChIKeyKJUSOHNZHFUZGR-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one?
The IUPAC name of 2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one (CID 14161336) is 2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one.
What is the SMILES notation for 2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one?
The canonical SMILES for 2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one is C#CCOc1ccc2c(c1C)OC(C)(C)CC2=O.
What is the InChIKey of 2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one?
The InChIKey is KJUSOHNZHFUZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-5-8-17-13-7-6-11-12(16)9-15(3,4)18-14(11)10(13)2/h1,6-7H,8-9H2,2-4H3.
What are the key properties of 2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one?
2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one has a molecular weight of 244.29 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one is sourced from PubChem (CID 14161336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).