2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid

C13H18O4 — CID 21342003

IUPAC2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
SMILESCC1OC2=C(C(=O)CC(C(=O)O)C2)C(C)C1C
InChIInChI=1S/C13H18O4/c1-6-7(2)12-10(14)4-9(13(15)16)5-11(12)17-8(6)3/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyXOOZBOXVDJNRKE-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.00
Rot. Bonds1

About 2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid

2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid (PubChem CID 21342003) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid.

Molecular Properties

Compound Name2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
PubChem CID21342003
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
SMILESCC1OC2=C(C(=O)CC(C(=O)O)C2)C(C)C1C
InChIInChI=1S/C13H18O4/c1-6-7(2)12-10(14)4-9(13(15)16)5-11(12)17-8(6)3/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyXOOZBOXVDJNRKE-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dioxo-4,6,7,8-tetrahydro-3H-chromene-7-carboxylic acid
CID 10584550
5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid
CID 21342029
4-Methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid
CID 21342030
tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
CID 57031762
Lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate
CID 59895317
Ethyl 4-hydroxy-4-methyl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
CID 86344775
Ethane;3-methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
CID 142034406
3-Methoxy-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylic acid
CID 142034407
2,4-Diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742868
2-Ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742891
5-Oxo-4-propyl-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid
CID 9795693
Ethyl 2,2-bis(2-hydroxy-6-oxocyclohexen-1-yl)acetate
CID 10638505

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid?
The IUPAC name of 2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid (CID 21342003) is 2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid.
What is the SMILES notation for 2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid?
The canonical SMILES for 2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid is CC1OC2=C(C(=O)CC(C(=O)O)C2)C(C)C1C.
What is the InChIKey of 2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid?
The InChIKey is XOOZBOXVDJNRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-6-7(2)12-10(14)4-9(13(15)16)5-11(12)17-8(6)3/h6-9H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid?
2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid is sourced from PubChem (CID 21342003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).