ethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol

C28H36O10 — CID 159139474

IUPACethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol
SMILESCCOC(=O)CC(=O)C(C)C.COc1cc2c(C(C)C)cc(=O)oc2cc1O.COc1ccc(O)cc1O
InChIInChI=1S/C13H14O4.C8H14O3.C7H8O3/c1-7(2)8-5-13(15)17-11-6-10(14)12(16-3)4-9(8)11;1-4-11-8(10)5-7(9)6(2)3;1-10-7-3-2-5(8)4-6(7)9/h4-7,14H,1-3H3;6H,4-5H2,1-3H3;2-4,8-9H,1H3
InChIKeyKHXLGNYQZRSUDV-UHFFFAOYSA-N
MW532.59 g/mol
LogP4.90
Rot. Bonds7

About ethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol

ethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol (PubChem CID 159139474) has the molecular formula C28H36O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is ethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol.

Molecular Properties

Compound Nameethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol
PubChem CID159139474
Molecular FormulaC28H36O10
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Nameethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol
SMILESCCOC(=O)CC(=O)C(C)C.COc1cc2c(C(C)C)cc(=O)oc2cc1O.COc1ccc(O)cc1O
InChIInChI=1S/C13H14O4.C8H14O3.C7H8O3/c1-7(2)8-5-13(15)17-11-6-10(14)12(16-3)4-9(8)11;1-4-11-8(10)5-7(9)6(2)3;1-10-7-3-2-5(8)4-6(7)9/h4-7,14H,1-3H3;6H,4-5H2,1-3H3;2-4,8-9H,1H3
InChIKeyKHXLGNYQZRSUDV-UHFFFAOYSA-N
XLogP4.90
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
ethyl 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 11358293
7-hydroxy-6-methoxy-4-propylchromen-2-one
CID 125486697
6-bromo-7-hydroxy-4-propan-2-ylchromen-2-one
CID 147050060
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534799
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
ethyl 2-(5-hydroxy-2-methoxyphenyl)propanoate
CID 105481737
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 4996054
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
7-hydroxychromen-2-one;7-hydroxy-6-methoxychromen-2-one
CID 158863716
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18280215

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol?
The IUPAC name of ethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol (CID 159139474) is ethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol.
What is the SMILES notation for ethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol?
The canonical SMILES for ethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol is CCOC(=O)CC(=O)C(C)C.COc1cc2c(C(C)C)cc(=O)oc2cc1O.COc1ccc(O)cc1O.
What is the InChIKey of ethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol?
The InChIKey is KHXLGNYQZRSUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4.C8H14O3.C7H8O3/c1-7(2)8-5-13(15)17-11-6-10(14)12(16-3)4-9(8)11;1-4-11-8(10)5-7(9)6(2)3;1-10-7-3-2-5(8)4-6(7)9/h4-7,14H,1-3H3;6H,4-5H2,1-3H3;2-4,8-9H,1H3.
What are the key properties of ethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol?
ethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol has a molecular weight of 532.59 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-oxopentanoate;7-hydroxy-6-methoxy-4-propan-2-ylchromen-2-one;4-methoxybenzene-1,3-diol is sourced from PubChem (CID 159139474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).