adamantane-1,3-diol

C10H16O2 — CID 573829

IUPACadamantane-1,3-diol
SMILESOC12CC3CC(C1)CC(O)(C3)C2
InChIInChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2
InChIKeyMOLCWHCSXCKHAP-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.06
Rot. Bonds

About adamantane-1,3-diol

adamantane-1,3-diol (PubChem CID 573829) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is adamantane-1,3-diol.

Molecular Properties

Compound Nameadamantane-1,3-diol
PubChem CID573829
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameadamantane-1,3-diol
SMILESOC12CC3CC(C1)CC(O)(C3)C2
InChIInChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2
InChIKeyMOLCWHCSXCKHAP-UHFFFAOYSA-N
XLogP1.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of adamantane-1,3-diol?
The IUPAC name of adamantane-1,3-diol (CID 573829) is adamantane-1,3-diol.
What is the SMILES notation for adamantane-1,3-diol?
The canonical SMILES for adamantane-1,3-diol is OC12CC3CC(C1)CC(O)(C3)C2.
What is the InChIKey of adamantane-1,3-diol?
The InChIKey is MOLCWHCSXCKHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2.
What are the key properties of adamantane-1,3-diol?
adamantane-1,3-diol has a molecular weight of 168.24 g/mol, XLogP of 1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1,3-diol is sourced from PubChem (CID 573829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).