4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid

C12H20O5 — CID 3094573

IUPAC4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid
SMILESCOC(=O)CCC1(C(=O)O)CCOC(C)(C)C1
InChIInChI=1S/C12H20O5/c1-11(2)8-12(10(14)15,6-7-17-11)5-4-9(13)16-3/h4-8H2,1-3H3,(H,14,15)
InChIKeyFSWYXELJGWZSDY-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.60
Rot. Bonds4

About 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid

4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid (PubChem CID 3094573) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid
PubChem CID3094573
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid
SMILESCOC(=O)CCC1(C(=O)O)CCOC(C)(C)C1
InChIInChI=1S/C12H20O5/c1-11(2)8-12(10(14)15,6-7-17-11)5-4-9(13)16-3/h4-8H2,1-3H3,(H,14,15)
InChIKeyFSWYXELJGWZSDY-UHFFFAOYSA-N
XLogP1.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 122240160
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CID 58773836
3-[3-(3-Methylbutyl)-2-oxo-3-3,4,5-trihydrofuryl]propanoic acid
CID 5181496
2-Methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioic acid
CID 10891986
2,2-Dimethyl-4-oxo-5,5-bis(b-carboxyethyl)tetrahydropyran
CID 13402957
2-(2,2-Dimethyl-4-propyloxan-4-yl)acetic acid
CID 71826229
1-[2-(tert-Butoxycarbonyl)-4-methoxybutyl]cyclopentanecarboxylic acid
CID 11358503
Tert-butyl 2-[1-(2-hydroxyethyl)cyclohexyl]acetate
CID 18414290
2-(3-Ethoxy-2,2-dimethylpropyl)-3-ethylbutanedioic acid
CID 18728778
2,2-Bis(2-methoxy-2-oxoethyl)hexanedioic acid
CID 19833587
4-(1-Hydroperoxy-2,2-dimethylbutyl)-4-methyloxan-2-one
CID 20580320
6-Methoxycarbonyl-2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 20692403

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid?
The IUPAC name of 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid (CID 3094573) is 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid?
The canonical SMILES for 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid is COC(=O)CCC1(C(=O)O)CCOC(C)(C)C1.
What is the InChIKey of 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid?
The InChIKey is FSWYXELJGWZSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-11(2)8-12(10(14)15,6-7-17-11)5-4-9(13)16-3/h4-8H2,1-3H3,(H,14,15).
What are the key properties of 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid?
4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid is sourced from PubChem (CID 3094573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).