2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid

C15H18O3 — CID 104772491

IUPAC2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1CC1CCOc2ccccc21
InChIInChI=1S/C15H18O3/c16-15(17)13-6-5-10(13)9-11-7-8-18-14-4-2-1-3-12(11)14/h1-4,10-11,13H,5-9H2,(H,16,17)
InChIKeyKKDXWCZTOZWNFH-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.05
Rot. Bonds3

About 2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid

2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid (PubChem CID 104772491) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid
PubChem CID104772491
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1CC1CCOc2ccccc21
InChIInChI=1S/C15H18O3/c16-15(17)13-6-5-10(13)9-11-7-8-18-14-4-2-1-3-12(11)14/h1-4,10-11,13H,5-9H2,(H,16,17)
InChIKeyKKDXWCZTOZWNFH-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dihydro-2H-chromen-4-ylmethyl)oxan-4-ol
CID 106471269
5-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 104771276
3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylcyclopentan-1-one
CID 104771813
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492
4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid
CID 104768941
[2-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-ethylcyclohexyl]methanamine
CID 104772516
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-propylcyclohexan-1-ol
CID 104770871
2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid
CID 104772494

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid (CID 104772491) is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid is O=C(O)C1CCC1CC1CCOc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid?
The InChIKey is KKDXWCZTOZWNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-15(17)13-6-5-10(13)9-11-7-8-18-14-4-2-1-3-12(11)14/h1-4,10-11,13H,5-9H2,(H,16,17).
What are the key properties of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid?
2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 104772491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).