6-cyclobutyl-6-methyloxane-2-carboxylic acid

C11H18O3 — CID 127002208

IUPAC6-cyclobutyl-6-methyloxane-2-carboxylic acid
SMILESCC1(C2CCC2)CCCC(C(=O)O)O1
InChIInChI=1S/C11H18O3/c1-11(8-4-2-5-8)7-3-6-9(14-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyVZZPPEYITUXBBH-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.20
Rot. Bonds2

About 6-cyclobutyl-6-methyloxane-2-carboxylic acid

6-cyclobutyl-6-methyloxane-2-carboxylic acid (PubChem CID 127002208) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 6-cyclobutyl-6-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclobutyl-6-methyloxane-2-carboxylic acid
PubChem CID127002208
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name6-cyclobutyl-6-methyloxane-2-carboxylic acid
SMILESCC1(C2CCC2)CCCC(C(=O)O)O1
InChIInChI=1S/C11H18O3/c1-11(8-4-2-5-8)7-3-6-9(14-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyVZZPPEYITUXBBH-UHFFFAOYSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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8a-methyl-2,3,4,4a,5,6,7,8-octahydrochromene
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2-cyclopropyl-6-(iodomethyl)-2-methyloxane
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(2R)-2-cyclohexyl-2-methyloxirane
CID 101039402
1,2,2,3-tetramethylcyclohexane-1-carboxylic acid
CID 150924560
(1R,5R,6S)-1,5-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 10877125
(3aR,7aR)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
CID 11469119
(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
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2-(5-cyclobutyl-5-methyloxolan-2-yl)ethanamine
CID 130690656

Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-6-methyloxane-2-carboxylic acid?
The IUPAC name of 6-cyclobutyl-6-methyloxane-2-carboxylic acid (CID 127002208) is 6-cyclobutyl-6-methyloxane-2-carboxylic acid.
What is the SMILES notation for 6-cyclobutyl-6-methyloxane-2-carboxylic acid?
The canonical SMILES for 6-cyclobutyl-6-methyloxane-2-carboxylic acid is CC1(C2CCC2)CCCC(C(=O)O)O1.
What is the InChIKey of 6-cyclobutyl-6-methyloxane-2-carboxylic acid?
The InChIKey is VZZPPEYITUXBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(8-4-2-5-8)7-3-6-9(14-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 6-cyclobutyl-6-methyloxane-2-carboxylic acid?
6-cyclobutyl-6-methyloxane-2-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-6-methyloxane-2-carboxylic acid is sourced from PubChem (CID 127002208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).