1,3-dimethyl-5-prop-2-ynoxyadamantane

C15H22O — CID 87584094

IUPAC1,3-dimethyl-5-prop-2-ynoxyadamantane
SMILESC#CCOC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C15H22O/c1-4-5-16-15-8-12-6-13(2,10-15)9-14(3,7-12)11-15/h1,12H,5-11H2,2-3H3
InChIKeyKIUNIWZXMVVOEX-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.39
Rot. Bonds2

About 1,3-dimethyl-5-prop-2-ynoxyadamantane

1,3-dimethyl-5-prop-2-ynoxyadamantane (PubChem CID 87584094) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 1,3-dimethyl-5-prop-2-ynoxyadamantane.

Molecular Properties

Compound Name1,3-dimethyl-5-prop-2-ynoxyadamantane
PubChem CID87584094
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name1,3-dimethyl-5-prop-2-ynoxyadamantane
SMILESC#CCOC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C15H22O/c1-4-5-16-15-8-12-6-13(2,10-15)9-14(3,7-12)11-15/h1,12H,5-11H2,2-3H3
InChIKeyKIUNIWZXMVVOEX-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-prop-2-ynoxyadamantane?
The IUPAC name of 1,3-dimethyl-5-prop-2-ynoxyadamantane (CID 87584094) is 1,3-dimethyl-5-prop-2-ynoxyadamantane.
What is the SMILES notation for 1,3-dimethyl-5-prop-2-ynoxyadamantane?
The canonical SMILES for 1,3-dimethyl-5-prop-2-ynoxyadamantane is C#CCOC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1,3-dimethyl-5-prop-2-ynoxyadamantane?
The InChIKey is KIUNIWZXMVVOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-4-5-16-15-8-12-6-13(2,10-15)9-14(3,7-12)11-15/h1,12H,5-11H2,2-3H3.
What are the key properties of 1,3-dimethyl-5-prop-2-ynoxyadamantane?
1,3-dimethyl-5-prop-2-ynoxyadamantane has a molecular weight of 218.34 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-prop-2-ynoxyadamantane is sourced from PubChem (CID 87584094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).