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2- (Cyclohexylmethyl) pentanoic acid

CAT: 0926-LGA08994-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-LGA08994-01Size:100 mg
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CAS Number
161089-94-7
MDL Number
MFCD12794577
Smiles
CCCC (CC1CCCCC1) C (=O) O
Molecular Formula
C12H22O2
Molecular Weight
198.3 g/mol
Controlled
No

Chemical Information

2-(Cyclohexylmethyl)pentanoic acid
CAS Number161089-94-7
PubChem CID21251690
IUPAC Name2-(cyclohexylmethyl)pentanoic acid
Molecular FormulaC12H22O2
Molecular Weight198.30
XLogP4.3
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count14
Formal Charge0
Complexity171
SMILES
CCCC(CC1CCCCC1)C(=O)O
InChI
InChI=1S/C12H22O2/c1-2-6-11(12(13)14)9-10-7-4-3-5-8-10/h10-11H,2-9H2,1H3,(H,13,14)
InChIKey
QFRLVQNKXUNDHJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(Cyclohexylmethyl)pentanoic acid
CAS: 161089-94-7
CID: 21251690
Formula: C12H22O2
MW: 198.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.30
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass198.161979940
Monoisotopic Mass198.161979940
Topological Polar Surface Area37.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity171
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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