methyl 3-(2-butoxyphenyl)-2-oxopropanoate

C14H18O4 — CID 82161313

IUPACmethyl 3-(2-butoxyphenyl)-2-oxopropanoate
SMILESCCCCOc1ccccc1CC(=O)C(=O)OC
InChIInChI=1S/C14H18O4/c1-3-4-9-18-13-8-6-5-7-11(13)10-12(15)14(16)17-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyZKXZXOATTPVCCG-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.15
Rot. Bonds7

About methyl 3-(2-butoxyphenyl)-2-oxopropanoate

methyl 3-(2-butoxyphenyl)-2-oxopropanoate (PubChem CID 82161313) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 3-(2-butoxyphenyl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-butoxyphenyl)-2-oxopropanoate
PubChem CID82161313
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 3-(2-butoxyphenyl)-2-oxopropanoate
SMILESCCCCOc1ccccc1CC(=O)C(=O)OC
InChIInChI=1S/C14H18O4/c1-3-4-9-18-13-8-6-5-7-11(13)10-12(15)14(16)17-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyZKXZXOATTPVCCG-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butoxyphenyl)propan-2-one
CID 82161473
methyl 2-(2-octoxyphenyl)acetate
CID 70186261
1,3-bis(2-butoxyphenyl)urea
CID 17170447
1-ethyl-2-heptoxybenzene
CID 22723794
methyl 2-[2-[2-(methylamino)ethoxy]phenyl]acetate
CID 117054245
2-butoxy-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 54801593
zinc bis(2-butoxybenzoate)
CID 67242742
3-(2-butoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83954492
2-acetamido-3-(2-butoxyphenyl)propanoic acid
CID 54846912
(2-octoxyphenyl)methanol
CID 43128604
4-(2-ethylphenoxy)butanamide
CID 82040636
4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127304

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-butoxyphenyl)-2-oxopropanoate?
The IUPAC name of methyl 3-(2-butoxyphenyl)-2-oxopropanoate (CID 82161313) is methyl 3-(2-butoxyphenyl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(2-butoxyphenyl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(2-butoxyphenyl)-2-oxopropanoate is CCCCOc1ccccc1CC(=O)C(=O)OC.
What is the InChIKey of methyl 3-(2-butoxyphenyl)-2-oxopropanoate?
The InChIKey is ZKXZXOATTPVCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-4-9-18-13-8-6-5-7-11(13)10-12(15)14(16)17-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 3-(2-butoxyphenyl)-2-oxopropanoate?
methyl 3-(2-butoxyphenyl)-2-oxopropanoate has a molecular weight of 250.29 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-butoxyphenyl)-2-oxopropanoate is sourced from PubChem (CID 82161313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).