5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one

C16H20O4 — CID 90655370

IUPAC5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one
SMILESCOc1cc2oc(=O)ccc2c(OC)c1CCC(C)C
InChIInChI=1S/C16H20O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h7-10H,5-6H2,1-4H3
InChIKeyCKUPAJFPLMPMSM-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.40
Rot. Bonds5

About 5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one

5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one (PubChem CID 90655370) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one
PubChem CID90655370
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one
SMILESCOc1cc2oc(=O)ccc2c(OC)c1CCC(C)C
InChIInChI=1S/C16H20O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h7-10H,5-6H2,1-4H3
InChIKeyCKUPAJFPLMPMSM-UHFFFAOYSA-N
XLogP3.40
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-5-(3-methylbutoxy)chromen-2-one
CID 15411432
7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one
CID 56944309
6,7-dimethoxychromen-2-one
CID 159563577
(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
CID 155292895
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
5-(bromomethyl)-7-methoxychromen-2-one
CID 11737276
7-(6-methylheptan-2-yloxy)chromen-2-one
CID 71536949
6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
CID 71520854
10-methoxyphenanthro[3,4-g]chromen-12-one
CID 101416332
2-propan-2-yl-3-[(Z)-2-(2,3,4-trimethoxyphenyl)ethenyl]furo[3,2-g]chromen-7-one
CID 102358407
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one
CID 71598419
1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
CID 71598211

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one?
The IUPAC name of 5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one (CID 90655370) is 5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one?
The canonical SMILES for 5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one is COc1cc2oc(=O)ccc2c(OC)c1CCC(C)C.
What is the InChIKey of 5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one?
The InChIKey is CKUPAJFPLMPMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h7-10H,5-6H2,1-4H3.
What are the key properties of 5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one?
5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one has a molecular weight of 276.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one is sourced from PubChem (CID 90655370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).