2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid

C12H20O4 — CID 12813223

IUPAC2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid
SMILESCCCC1(C)OCC2(CC(=O)O)CCC1O2
InChIInChI=1S/C12H20O4/c1-3-5-11(2)9-4-6-12(16-9,8-15-11)7-10(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyWDWDKUXNFTVYNE-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.97
Rot. Bonds4

About 2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid

2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid (PubChem CID 12813223) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid
PubChem CID12813223
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid
SMILESCCCC1(C)OCC2(CC(=O)O)CCC1O2
InChIInChI=1S/C12H20O4/c1-3-5-11(2)9-4-6-12(16-9,8-15-11)7-10(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyWDWDKUXNFTVYNE-UHFFFAOYSA-N
XLogP1.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid?
The IUPAC name of 2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid (CID 12813223) is 2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid is CCCC1(C)OCC2(CC(=O)O)CCC1O2.
What is the InChIKey of 2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid?
The InChIKey is WDWDKUXNFTVYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-5-11(2)9-4-6-12(16-9,8-15-11)7-10(13)14/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid?
2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid has a molecular weight of 228.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-4-propyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetic acid is sourced from PubChem (CID 12813223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).