methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate

C16H22O5 — CID 10803724

IUPACmethyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1ccc(OC(C)C)c(OC)c1)C(C)=O
InChIInChI=1S/C16H22O5/c1-10(2)21-14-7-6-12(9-15(14)19-4)8-13(11(3)17)16(18)20-5/h6-7,9-10,13H,8H2,1-5H3
InChIKeyDCMLXZPFZDCZQP-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.40
Rot. Bonds7

About methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate

methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate (PubChem CID 10803724) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate
PubChem CID10803724
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1ccc(OC(C)C)c(OC)c1)C(C)=O
InChIInChI=1S/C16H22O5/c1-10(2)21-14-7-6-12(9-15(14)19-4)8-13(11(3)17)16(18)20-5/h6-7,9-10,13H,8H2,1-5H3
InChIKeyDCMLXZPFZDCZQP-UHFFFAOYSA-N
XLogP2.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
CID 18626507
2-(4-aminophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanoic acid
CID 83952018
methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate
CID 66289003
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
3-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methylbutanamide
CID 106095993
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate (CID 10803724) is methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate is COC(=O)C(Cc1ccc(OC(C)C)c(OC)c1)C(C)=O.
What is the InChIKey of methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate?
The InChIKey is DCMLXZPFZDCZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-10(2)21-14-7-6-12(9-15(14)19-4)8-13(11(3)17)16(18)20-5/h6-7,9-10,13H,8H2,1-5H3.
What are the key properties of methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate?
methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate has a molecular weight of 294.35 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 10803724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).