5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol

C15H22O3 — CID 89331329

IUPAC5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol
SMILESC=C(C)C(=C)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C15H22O3/c1-10(2)11(3)18-15-6-12-4-13(16,8-15)7-14(17,5-12)9-15/h12,16-17H,1,3-9H2,2H3
InChIKeyBIYFKRJUCXZPPU-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds3

About 5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol

5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol (PubChem CID 89331329) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol.

Molecular Properties

Compound Name5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol
PubChem CID89331329
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol
SMILESC=C(C)C(=C)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C15H22O3/c1-10(2)11(3)18-15-6-12-4-13(16,8-15)7-14(17,5-12)9-15/h12,16-17H,1,3-9H2,2H3
InChIKeyBIYFKRJUCXZPPU-UHFFFAOYSA-N
XLogP2.29
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol?
The IUPAC name of 5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol (CID 89331329) is 5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol.
What is the SMILES notation for 5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol?
The canonical SMILES for 5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol is C=C(C)C(=C)OC12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of 5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol?
The InChIKey is BIYFKRJUCXZPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(2)11(3)18-15-6-12-4-13(16,8-15)7-14(17,5-12)9-15/h12,16-17H,1,3-9H2,2H3.
What are the key properties of 5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol?
5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol has a molecular weight of 250.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbuta-1,3-dien-2-yloxy)adamantane-1,3-diol is sourced from PubChem (CID 89331329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).