3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate

C15H20O3 — CID 58031028

IUPAC3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCOc2ccccc21
InChIInChI=1S/C15H20O3/c1-4-15(2,3)14(16)18-13-9-10-17-12-8-6-5-7-11(12)13/h5-8,13H,4,9-10H2,1-3H3
InChIKeyWMVNIMDUAOOYNV-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.49
Rot. Bonds3

About 3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate

3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate (PubChem CID 58031028) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate
PubChem CID58031028
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCOc2ccccc21
InChIInChI=1S/C15H20O3/c1-4-15(2,3)14(16)18-13-9-10-17-12-8-6-5-7-11(12)13/h5-8,13H,4,9-10H2,1-3H3
InChIKeyWMVNIMDUAOOYNV-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 58341708
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9H-fluoren-9-yl 2,2-dimethylbutanoate
CID 58031020
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethoxy-3-ethylpentan-2-one
CID 116747190
1-(3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropan-1-one
CID 63709569
(2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate
CID 129168523
[(4R)-3,4-dihydro-2H-chromen-4-yl] N-(4-methylphenyl)sulfonylcarbamate
CID 7102005
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 113451184
1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one
CID 65409112
1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158325224
3-(3,4-dihydro-2H-chromen-4-ylmethoxymethyl)pentan-3-amine
CID 104768841
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate?
The IUPAC name of 3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate (CID 58031028) is 3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate?
The canonical SMILES for 3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCOc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate?
The InChIKey is WMVNIMDUAOOYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-15(2,3)14(16)18-13-9-10-17-12-8-6-5-7-11(12)13/h5-8,13H,4,9-10H2,1-3H3.
What are the key properties of 3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate?
3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate has a molecular weight of 248.32 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 58031028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).