3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol

C15H22O2 — CID 89367626

IUPAC3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol
SMILESC=C(C)C(=C)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C15H22O2/c1-10(2)11(3)17-15-7-12-4-13(8-15)6-14(16,5-12)9-15/h12-13,16H,1,3-9H2,2H3
InChIKeyGQNVVAZTVGUEKN-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.18
Rot. Bonds3

About 3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol

3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol (PubChem CID 89367626) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol.

Molecular Properties

Compound Name3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol
PubChem CID89367626
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol
SMILESC=C(C)C(=C)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C15H22O2/c1-10(2)11(3)17-15-7-12-4-13(8-15)6-14(16,5-12)9-15/h12-13,16H,1,3-9H2,2H3
InChIKeyGQNVVAZTVGUEKN-UHFFFAOYSA-N
XLogP3.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol?
The IUPAC name of 3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol (CID 89367626) is 3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol.
What is the SMILES notation for 3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol?
The canonical SMILES for 3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol is C=C(C)C(=C)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol?
The InChIKey is GQNVVAZTVGUEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)11(3)17-15-7-12-4-13(8-15)6-14(16,5-12)9-15/h12-13,16H,1,3-9H2,2H3.
What are the key properties of 3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol?
3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol has a molecular weight of 234.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbuta-1,3-dien-2-yloxy)adamantan-1-ol is sourced from PubChem (CID 89367626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).