ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate

C13H16O3 — CID 170903881

IUPACethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1COc2c(C)cccc2C1
InChIInChI=1S/C13H16O3/c1-3-15-13(14)11-7-10-6-4-5-9(2)12(10)16-8-11/h4-6,11H,3,7-8H2,1-2H3
InChIKeyBGTZQBCTSQPCOL-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.11
Rot. Bonds2

About ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate

ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 170903881) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID170903881
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1COc2c(C)cccc2C1
InChIInChI=1S/C13H16O3/c1-3-15-13(14)11-7-10-6-4-5-9(2)12(10)16-8-11/h4-6,11H,3,7-8H2,1-2H3
InChIKeyBGTZQBCTSQPCOL-UHFFFAOYSA-N
XLogP2.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-chloro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
CID 170902591
ethyl 7,8-dimethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 170902617
ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334082
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
ethyl 4-amino-2,3-dihydro-1H-indene-2-carboxylate
CID 131277883
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
ethyl 3-amino-3,4-dihydro-2H-chromene-8-carboxylate
CID 131490898
ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 91170420
ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 67755456
ethyl 2-oxo-4,5-dihydro-3H-1-benzoxepine-4-carboxylate
CID 69129023
(3S)-8-methyl-3-(sulfamoylamino)-3,4-dihydro-2H-chromene
CID 125143199

Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate (CID 170903881) is ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate is CCOC(=O)C1COc2c(C)cccc2C1.
What is the InChIKey of ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is BGTZQBCTSQPCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-15-13(14)11-7-10-6-4-5-9(2)12(10)16-8-11/h4-6,11H,3,7-8H2,1-2H3.
What are the key properties of ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate?
ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 170903881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).