3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C10H16O4 — CID 102160631

IUPAC3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC12CCC(C)(O1)C(C(=O)O)C2CO
InChIInChI=1S/C10H16O4/c1-9-3-4-10(2,14-9)7(8(12)13)6(9)5-11/h6-7,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyYCVPPSXUHFMQJH-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.64
Rot. Bonds2

About 3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 102160631) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID102160631
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC12CCC(C)(O1)C(C(=O)O)C2CO
InChIInChI=1S/C10H16O4/c1-9-3-4-10(2,14-9)7(8(12)13)6(9)5-11/h6-7,11H,3-5H2,1-2H3,(H,12,13)
InChIKeyYCVPPSXUHFMQJH-UHFFFAOYSA-N
XLogP0.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 102160631) is 3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC12CCC(C)(O1)C(C(=O)O)C2CO.
What is the InChIKey of 3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YCVPPSXUHFMQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-9-3-4-10(2,14-9)7(8(12)13)6(9)5-11/h6-7,11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 200.23 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 102160631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).