2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid

C18H26O5 — CID 66626097

IUPAC2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)C(C)(C)Cc1cccc(OC)c1
InChIInChI=1S/C18H26O5/c1-6-12(2)23-17(21)15(16(19)20)18(3,4)11-13-8-7-9-14(10-13)22-5/h7-10,12,15H,6,11H2,1-5H3,(H,19,20)
InChIKeyAEAVSLGJBHUWQI-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.31
Rot. Bonds8

About 2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid

2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid (PubChem CID 66626097) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid
PubChem CID66626097
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)C(C)(C)Cc1cccc(OC)c1
InChIInChI=1S/C18H26O5/c1-6-12(2)23-17(21)15(16(19)20)18(3,4)11-13-8-7-9-14(10-13)22-5/h7-10,12,15H,6,11H2,1-5H3,(H,19,20)
InChIKeyAEAVSLGJBHUWQI-UHFFFAOYSA-N
XLogP3.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid
CID 67491904
3-(3-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 86277152
2-[(3-methoxyphenyl)methyl]-2-methylpentanoic acid
CID 62739211
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid
CID 146282656
1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol
CID 91379820
ethyl 2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoate
CID 67187832
3-(3-methoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 62724321
(2R)-3-(3-methoxyphenyl)-2-propoxypropanoic acid
CID 100542833
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid
CID 105355687
3-(aminomethyl)-4-(3-methoxyphenyl)-3-phenylbutan-2-ol
CID 66432579

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid (CID 66626097) is 2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid is CCC(C)OC(=O)C(C(=O)O)C(C)(C)Cc1cccc(OC)c1.
What is the InChIKey of 2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid?
The InChIKey is AEAVSLGJBHUWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-6-12(2)23-17(21)15(16(19)20)18(3,4)11-13-8-7-9-14(10-13)22-5/h7-10,12,15H,6,11H2,1-5H3,(H,19,20).
What are the key properties of 2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid?
2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid has a molecular weight of 322.40 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-4-(3-methoxyphenyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66626097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).