ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol

C30H40O12 — CID 161120744

IUPACethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol
SMILESCCOC(=O)C(C)C(C)=O.COCCOc1cc(O)cc(O)c1.COCCOc1cc(O)cc2oc(=O)c(C)c(C)c12
InChIInChI=1S/C14H16O5.C9H12O4.C7H12O3/c1-8-9(2)14(16)19-12-7-10(15)6-11(13(8)12)18-5-4-17-3;1-12-2-3-13-9-5-7(10)4-8(11)6-9;1-4-10-7(9)5(2)6(3)8/h6-7,15H,4-5H2,1-3H3;4-6,10-11H,2-3H2,1H3;5H,4H2,1-3H3
InChIKeyUKXKSVRVYRBFMW-UHFFFAOYSA-N
MW592.64 g/mol
LogP4.04
Rot. Bonds11

About ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol

ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol (PubChem CID 161120744) has the molecular formula C30H40O12 and a molecular weight of 592.64 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol
PubChem CID161120744
Molecular FormulaC30H40O12
Molecular Weight592.64 g/mol
Exact Mass592.25
IUPAC Nameethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol
SMILESCCOC(=O)C(C)C(C)=O.COCCOc1cc(O)cc(O)c1.COCCOc1cc(O)cc2oc(=O)c(C)c(C)c12
InChIInChI=1S/C14H16O5.C9H12O4.C7H12O3/c1-8-9(2)14(16)19-12-7-10(15)6-11(13(8)12)18-5-4-17-3;1-12-2-3-13-9-5-7(10)4-8(11)6-9;1-4-10-7(9)5(2)6(3)8/h6-7,15H,4-5H2,1-3H3;4-6,10-11H,2-3H2,1H3;5H,4H2,1-3H3
InChIKeyUKXKSVRVYRBFMW-UHFFFAOYSA-N
XLogP4.04
TPSA171.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-5-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4-methylchromen-2-one
CID 89404879
3,4,7-trimethyl-5-octoxychromen-2-one
CID 88782529
3-fluoro-7-hydroxy-5-methoxy-4-methylchromen-2-one
CID 164597280
1,3-dimethoxy-5-(2-methoxyethoxy)benzene;3,5-dimethoxyphenol;2-(3,5-dimethoxyphenoxy)ethanol;1-methoxypropane
CID 162249384
diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol
CID 158824525
sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6221952
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
ethyl 6-ethoxy-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CID 19861186
N-(7-hydroxy-3,4-dimethyl-2-oxochromen-5-yl)prop-2-enamide
CID 23331986
(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290
(6-ethyl-3-methyl-2-oxopyran-4-yl) acetate
CID 86101476

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol?
The IUPAC name of ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol (CID 161120744) is ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol.
What is the SMILES notation for ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol?
The canonical SMILES for ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol is CCOC(=O)C(C)C(C)=O.COCCOc1cc(O)cc(O)c1.COCCOc1cc(O)cc2oc(=O)c(C)c(C)c12.
What is the InChIKey of ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol?
The InChIKey is UKXKSVRVYRBFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5.C9H12O4.C7H12O3/c1-8-9(2)14(16)19-12-7-10(15)6-11(13(8)12)18-5-4-17-3;1-12-2-3-13-9-5-7(10)4-8(11)6-9;1-4-10-7(9)5(2)6(3)8/h6-7,15H,4-5H2,1-3H3;4-6,10-11H,2-3H2,1H3;5H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol?
ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol has a molecular weight of 592.64 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxobutanoate;7-hydroxy-5-(2-methoxyethoxy)-3,4-dimethylchromen-2-one;5-(2-methoxyethoxy)benzene-1,3-diol is sourced from PubChem (CID 161120744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).