2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one

C16H20O2 — CID 114673541

IUPAC2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one
SMILESCc1ccc2c(c1)C(=O)CC(C)(CC1CCC1)O2
InChIInChI=1S/C16H20O2/c1-11-6-7-15-13(8-11)14(17)10-16(2,18-15)9-12-4-3-5-12/h6-8,12H,3-5,9-10H2,1-2H3
InChIKeyCVUNCMRDNBFJMY-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.91
Rot. Bonds2

About 2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one

2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one (PubChem CID 114673541) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one
PubChem CID114673541
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one
SMILESCc1ccc2c(c1)C(=O)CC(C)(CC1CCC1)O2
InChIInChI=1S/C16H20O2/c1-11-6-7-15-13(8-11)14(17)10-16(2,18-15)9-12-4-3-5-12/h6-8,12H,3-5,9-10H2,1-2H3
InChIKeyCVUNCMRDNBFJMY-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclobutylmethyl)-2-methyl-3H-chromen-4-one
CID 114671506
2-(cyclopropylmethyl)-6-fluoro-2-methyl-3H-chromen-4-one
CID 114672007
2-(cyclopropylmethyl)-7-fluoro-2-methyl-3H-chromen-4-one
CID 114674564
2,6-dimethyl-2-(2-piperazin-1-ylethyl)-3H-chromen-4-one;dihydrochloride
CID 82020778
6-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 90985582
6-methylspiro[3H-chromene-2,3'-thiolane]-4-one
CID 114673434
(2S)-6-amino-2-ethyl-2-methyl-3H-chromen-4-one
CID 25417253
(1'S,2R,4'R)-6-methylspiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
CID 95857515
2-ethyl-6-methoxy-2-methyl-3H-chromen-4-one
CID 114673827
6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 102064909
(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 162851495
2-cyclobutyl-6-methyl-2,3-dihydrochromen-4-one
CID 114673730

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one?
The IUPAC name of 2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one (CID 114673541) is 2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one?
The canonical SMILES for 2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one is Cc1ccc2c(c1)C(=O)CC(C)(CC1CCC1)O2.
What is the InChIKey of 2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one?
The InChIKey is CVUNCMRDNBFJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-11-6-7-15-13(8-11)14(17)10-16(2,18-15)9-12-4-3-5-12/h6-8,12H,3-5,9-10H2,1-2H3.
What are the key properties of 2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one?
2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one has a molecular weight of 244.33 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-2,6-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 114673541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).