methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate

C15H20O3 — CID 116964483

IUPACmethyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate
SMILESCOC(=O)C(c1ccc2c(c1)CCCO2)C(C)C
InChIInChI=1S/C15H20O3/c1-10(2)14(15(16)17-3)12-6-7-13-11(9-12)5-4-8-18-13/h6-7,9-10,14H,4-5,8H2,1-3H3
InChIKeyJMSRBISUYGVRHU-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.92
Rot. Bonds3

About methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate

methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate (PubChem CID 116964483) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate
PubChem CID116964483
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate
SMILESCOC(=O)C(c1ccc2c(c1)CCCO2)C(C)C
InChIInChI=1S/C15H20O3/c1-10(2)14(15(16)17-3)12-6-7-13-11(9-12)5-4-8-18-13/h6-7,9-10,14H,4-5,8H2,1-3H3
InChIKeyJMSRBISUYGVRHU-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate
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CID 171864210
methyl 2-(3,4-dihydro-2H-chromen-7-yl)propanoate
CID 105475565
2-amino-2-(3,4-dihydro-2H-chromen-6-yl)-N'-methylacetohydrazide
CID 116849405
1-(3,4-dihydro-2H-chromen-6-yl)-1-methoxy-N,N-dimethylmethanamine
CID 116914506
(2R)-2-amino-N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]propanamide
CID 119320933
3,4-dihydro-2H-chromen-6-yl-(4-propan-2-ylphenyl)methanol
CID 61083091
6-[chloro-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 61085686
[(2S)-2-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 70832915
[(2R)-2-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 70823930
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)-2-methylpropan-1-ol
CID 82242253
6-[1-(3-ethyl-4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate?
The IUPAC name of methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate (CID 116964483) is methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate is COC(=O)C(c1ccc2c(c1)CCCO2)C(C)C.
What is the InChIKey of methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate?
The InChIKey is JMSRBISUYGVRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(2)14(15(16)17-3)12-6-7-13-11(9-12)5-4-8-18-13/h6-7,9-10,14H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate?
methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate has a molecular weight of 248.32 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate is sourced from PubChem (CID 116964483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).