3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one

C20H24O4 — CID 4914813

IUPAC3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
SMILESCC(C)(C)C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIInChI=1S/C20H24O4/c1-20(2,3)18(21)12-23-13-9-10-15-14-7-5-4-6-8-16(14)19(22)24-17(15)11-13/h9-11H,4-8,12H2,1-3H3
InChIKeyOZRMIXPDWIMZLN-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.06
Rot. Bonds3

About 3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one

3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one (PubChem CID 4914813) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
PubChem CID4914813
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
SMILESCC(C)(C)C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIInChI=1S/C20H24O4/c1-20(2,3)18(21)12-23-13-9-10-15-14-7-5-4-6-8-16(14)19(22)24-17(15)11-13/h9-11H,4-8,12H2,1-3H3
InChIKeyOZRMIXPDWIMZLN-UHFFFAOYSA-N
XLogP4.06
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one with MolForge

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Related Compounds

methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4617441
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
cyclohexyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2222389
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1304018
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2290973
3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one
CID 1332673
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid
CID 20985941
7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 6323816

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The IUPAC name of 3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one (CID 4914813) is 3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one.
What is the SMILES notation for 3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The canonical SMILES for 3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one is CC(C)(C)C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3.
What is the InChIKey of 3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
The InChIKey is OZRMIXPDWIMZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-20(2,3)18(21)12-23-13-9-10-15-14-7-5-4-6-8-16(14)19(22)24-17(15)11-13/h9-11H,4-8,12H2,1-3H3.
What are the key properties of 3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one?
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one has a molecular weight of 328.41 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one is sourced from PubChem (CID 4914813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).