1-methoxy-2-methylideneadamantane

C12H18O — CID 23504448

IUPAC1-methoxy-2-methylideneadamantane
SMILESC=C1C2CC3CC(C2)CC1(OC)C3
InChIInChI=1S/C12H18O/c1-8-11-4-9-3-10(5-11)7-12(8,6-9)13-2/h9-11H,1,3-7H2,2H3
InChIKeyULMQCVWOWQEENV-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.77
Rot. Bonds1

About 1-methoxy-2-methylideneadamantane

1-methoxy-2-methylideneadamantane (PubChem CID 23504448) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-methoxy-2-methylideneadamantane.

Molecular Properties

Compound Name1-methoxy-2-methylideneadamantane
PubChem CID23504448
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-methoxy-2-methylideneadamantane
SMILESC=C1C2CC3CC(C2)CC1(OC)C3
InChIInChI=1S/C12H18O/c1-8-11-4-9-3-10(5-11)7-12(8,6-9)13-2/h9-11H,1,3-7H2,2H3
InChIKeyULMQCVWOWQEENV-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-methylideneadamantane?
The IUPAC name of 1-methoxy-2-methylideneadamantane (CID 23504448) is 1-methoxy-2-methylideneadamantane.
What is the SMILES notation for 1-methoxy-2-methylideneadamantane?
The canonical SMILES for 1-methoxy-2-methylideneadamantane is C=C1C2CC3CC(C2)CC1(OC)C3.
What is the InChIKey of 1-methoxy-2-methylideneadamantane?
The InChIKey is ULMQCVWOWQEENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-8-11-4-9-3-10(5-11)7-12(8,6-9)13-2/h9-11H,1,3-7H2,2H3.
What are the key properties of 1-methoxy-2-methylideneadamantane?
1-methoxy-2-methylideneadamantane has a molecular weight of 178.27 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-methylideneadamantane is sourced from PubChem (CID 23504448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).