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1,3-Adamantanediol

CAT: 0024-sc-222907Size: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-222907Size:5 g
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CAS Number
5001-18-3

Chemical Information

1,3-Adamantanediol
CAS Number5001-18-3
PubChem CID573829
IUPAC Nameadamantane-1,3-diol
Molecular FormulaC10H16O2
Molecular Weight168.23
XLogP0.8
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity190
SMILES
C1C2CC3(CC1CC(C2)(C3)O)O
InChI
InChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2
InChIKey
MOLCWHCSXCKHAP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Adamantanediol
CAS: 5001-18-3
CID: 573829
Formula: C10H16O2
MW: 168.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.23
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass168.115029749
Monoisotopic Mass168.115029749
Topological Polar Surface Area40.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity190
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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