(2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one

C11H18O2 — CID 89134114

IUPAC(2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one
SMILESCC[C@@H](C)C(=O)C1CCC2OC2C1
InChIInChI=1S/C11H18O2/c1-3-7(2)11(12)8-4-5-9-10(6-8)13-9/h7-10H,3-6H2,1-2H3/t7-,8?,9?,10?/m1/s1
InChIKeyLMSCJOPFLJECHG-QVNBGCGHSA-N
MW182.26 g/mol
LogP2.17
Rot. Bonds3

About (2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one

(2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one (PubChem CID 89134114) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one
PubChem CID89134114
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one
SMILESCC[C@@H](C)C(=O)C1CCC2OC2C1
InChIInChI=1S/C11H18O2/c1-3-7(2)11(12)8-4-5-9-10(6-8)13-9/h7-10H,3-6H2,1-2H3/t7-,8?,9?,10?/m1/s1
InChIKeyLMSCJOPFLJECHG-QVNBGCGHSA-N
XLogP2.17
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 15930981
1-cyclobutyl-2-methylbutan-1-one
CID 79446135
(2S)-1-cyclobutyl-2-methylbutan-1-one
CID 142214969
4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate
CID 153307266
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
4-methylpentan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735617
(3R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87620836
2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
CID 105119465
ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143374495
ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 174903324
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 86756537
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate
CID 143374474

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one?
The IUPAC name of (2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one (CID 89134114) is (2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one.
What is the SMILES notation for (2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one?
The canonical SMILES for (2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one is CC[C@@H](C)C(=O)C1CCC2OC2C1.
What is the InChIKey of (2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one?
The InChIKey is LMSCJOPFLJECHG-QVNBGCGHSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-7(2)11(12)8-4-5-9-10(6-8)13-9/h7-10H,3-6H2,1-2H3/t7-,8?,9?,10?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one?
(2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one is sourced from PubChem (CID 89134114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).