ethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene

C28H37ClO8 — CID 159454549

IUPACethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene
SMILESCCOC(=O)CCC(=O)Cl.CCOC(=O)CCC(=O)c1ccc(C)cc1OC.COc1cccc(C)c1
InChIInChI=1S/C14H18O4.C8H10O.C6H9ClO3/c1-4-18-14(16)8-7-12(15)11-6-5-10(2)9-13(11)17-3;1-7-4-3-5-8(6-7)9-2;1-2-10-6(9)4-3-5(7)8/h5-6,9H,4,7-8H2,1-3H3;3-6H,1-2H3;2-4H2,1H3
InChIKeyLTULXKSUMZWWRN-UHFFFAOYSA-N
MW537.05 g/mol
LogP5.63
Rot. Bonds11

About ethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene

ethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene (PubChem CID 159454549) has the molecular formula C28H37ClO8 and a molecular weight of 537.05 g/mol. Its IUPAC name is ethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene.

Molecular Properties

Compound Nameethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene
PubChem CID159454549
Molecular FormulaC28H37ClO8
Molecular Weight537.05 g/mol
Exact Mass536.22
IUPAC Nameethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene
SMILESCCOC(=O)CCC(=O)Cl.CCOC(=O)CCC(=O)c1ccc(C)cc1OC.COc1cccc(C)c1
InChIInChI=1S/C14H18O4.C8H10O.C6H9ClO3/c1-4-18-14(16)8-7-12(15)11-6-5-10(2)9-13(11)17-3;1-7-4-3-5-8(6-7)9-2;1-2-10-6(9)4-3-5(7)8/h5-6,9H,4,7-8H2,1-3H3;3-6H,1-2H3;2-4H2,1H3
InChIKeyLTULXKSUMZWWRN-UHFFFAOYSA-N
XLogP5.63
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.05
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene?
The IUPAC name of ethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene (CID 159454549) is ethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene.
What is the SMILES notation for ethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene?
The canonical SMILES for ethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene is CCOC(=O)CCC(=O)Cl.CCOC(=O)CCC(=O)c1ccc(C)cc1OC.COc1cccc(C)c1.
What is the InChIKey of ethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene?
The InChIKey is LTULXKSUMZWWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4.C8H10O.C6H9ClO3/c1-4-18-14(16)8-7-12(15)11-6-5-10(2)9-13(11)17-3;1-7-4-3-5-8(6-7)9-2;1-2-10-6(9)4-3-5(7)8/h5-6,9H,4,7-8H2,1-3H3;3-6H,1-2H3;2-4H2,1H3.
What are the key properties of ethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene?
ethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene has a molecular weight of 537.05 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-oxobutanoate;ethyl 4-(2-methoxy-4-methylphenyl)-4-oxobutanoate;1-methoxy-3-methylbenzene is sourced from PubChem (CID 159454549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).