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

C30H44O2 — CID 87584093

IUPAC1,3-dimethyl-5-prop-2-ynoxyadamantane
SMILESC#CCOC12CC3CC(C)(CC(C)(C3)C1)C2.C#CCOC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/2C15H22O/c2*1-4-5-16-15-8-12-6-13(2,10-15)9-14(3,7-12)11-15/h2*1,12H,5-11H2,2-3H3
InChIKeyORNTXAJHUHOXBM-UHFFFAOYSA-N
MW436.68 g/mol
LogP6.77
Rot. Bonds4

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

1,3-dimethyl-5-prop-2-ynoxyadamantane (PubChem CID 87584093) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is 1,3-dimethyl-5-prop-2-ynoxyadamantane.

Molecular Properties

Compound Name1,3-dimethyl-5-prop-2-ynoxyadamantane
PubChem CID87584093
Molecular FormulaC30H44O2
Molecular Weight436.68 g/mol
Exact Mass436.33
IUPAC Name1,3-dimethyl-5-prop-2-ynoxyadamantane
SMILESC#CCOC12CC3CC(C)(CC(C)(C3)C1)C2.C#CCOC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/2C15H22O/c2*1-4-5-16-15-8-12-6-13(2,10-15)9-14(3,7-12)11-15/h2*1,12H,5-11H2,2-3H3
InChIKeyORNTXAJHUHOXBM-UHFFFAOYSA-N
XLogP6.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 87584093) 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.C#CCOC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1,3-dimethyl-5-prop-2-ynoxyadamantane?
The InChIKey is ORNTXAJHUHOXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22O/c2*1-4-5-16-15-8-12-6-13(2,10-15)9-14(3,7-12)11-15/h2*1,12H,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 436.68 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-prop-2-ynoxyadamantane is sourced from PubChem (CID 87584093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).