ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate

C13H16O4 — CID 54031380

IUPACethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
SMILESCCOC(=O)CC1COc2ccc(O)cc2C1
InChIInChI=1S/C13H16O4/c1-2-16-13(15)6-9-5-10-7-11(14)3-4-12(10)17-8-9/h3-4,7,9,14H,2,5-6,8H2,1H3
InChIKeyLFVMCYSMYXJJBH-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.90
Rot. Bonds3

About ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate

ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate (PubChem CID 54031380) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
PubChem CID54031380
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
SMILESCCOC(=O)CC1COc2ccc(O)cc2C1
InChIInChI=1S/C13H16O4/c1-2-16-13(15)6-9-5-10-7-11(14)3-4-12(10)17-8-9/h3-4,7,9,14H,2,5-6,8H2,1H3
InChIKeyLFVMCYSMYXJJBH-UHFFFAOYSA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tocotrienol
CID 9929901
2,7,8-Trimethyl-2-(beta-carboxyethyl)-6-hydroxychroman
CID 133098
Garcinoic acid
CID 10455173
alpha-CEHC
CID 9943542
Xanthene-9-carboxylic acid
CID 65736
2,5-Dimethoxyphenylacetic acid
CID 74469
6-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one
CID 688972
6-Hydroxy-4-methyl-2-benzopyrone
CID 75409
Tuberatolide B
CID 50993746
2'-Epi-Tuberatolide B
CID 50993747
Pentanoic acid, 5,5'-((1,1'-biphenyl)-2,5-diylbis(oxy))bis(2,2-dimethyl-
CID 127627
4-(4-Methoxyphenyl)oxane-4-carboxylic acid
CID 969802

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate?
The IUPAC name of ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate (CID 54031380) is ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate.
What is the SMILES notation for ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate?
The canonical SMILES for ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate is CCOC(=O)CC1COc2ccc(O)cc2C1.
What is the InChIKey of ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate?
The InChIKey is LFVMCYSMYXJJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-16-13(15)6-9-5-10-7-11(14)3-4-12(10)17-8-9/h3-4,7,9,14H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate?
ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate has a molecular weight of 236.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate is sourced from PubChem (CID 54031380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).