2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate

C17H19O5- — CID 3706072

IUPAC2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCc1c(CC(C)C)c(=O)oc2cc(OC(C)C(=O)[O-])ccc12
InChIInChI=1S/C17H20O5/c1-9(2)7-14-10(3)13-6-5-12(21-11(4)16(18)19)8-15(13)22-17(14)20/h5-6,8-9,11H,7H2,1-4H3,(H,18,19)/p-1
InChIKeySBOVCAKWTFKELI-UHFFFAOYSA-M
MW303.33 g/mol
LogP1.82
Rot. Bonds5

About 2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate

2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate (PubChem CID 3706072) has the molecular formula C17H19O5- and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Name2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
PubChem CID3706072
Molecular FormulaC17H19O5-
Molecular Weight303.33 g/mol
Exact Mass303.12
IUPAC Name2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
SMILESCc1c(CC(C)C)c(=O)oc2cc(OC(C)C(=O)[O-])ccc12
InChIInChI=1S/C17H20O5/c1-9(2)7-14-10(3)13-6-5-12(21-11(4)16(18)19)8-15(13)22-17(14)20/h5-6,8-9,11H,7H2,1-4H3,(H,18,19)/p-1
InChIKeySBOVCAKWTFKELI-UHFFFAOYSA-M
XLogP1.82
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
CID 6922533
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
CID 906861
(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
CID 7101778
4-methyl-3-(2-methylpropyl)chromen-2-one
CID 170712354
methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate
CID 1307141
3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one
CID 4081676
potassium 2-(7-bromodibenzofuran-3-yl)oxypropanoate
CID 157101066
2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3842138
2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
CID 904599

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate?
The IUPAC name of 2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate (CID 3706072) is 2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for 2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for 2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate is Cc1c(CC(C)C)c(=O)oc2cc(OC(C)C(=O)[O-])ccc12.
What is the InChIKey of 2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate?
The InChIKey is SBOVCAKWTFKELI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20O5/c1-9(2)7-14-10(3)13-6-5-12(21-11(4)16(18)19)8-15(13)22-17(14)20/h5-6,8-9,11H,7H2,1-4H3,(H,18,19)/p-1.
What are the key properties of 2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate?
2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate has a molecular weight of 303.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 3706072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).