1-but-3-en-2-yloxyadamantane

C14H22O — CID 70121331

IUPAC1-but-3-en-2-yloxyadamantane
SMILESC=CC(C)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22O/c1-3-10(2)15-14-7-11-4-12(8-14)6-13(5-11)9-14/h3,10-13H,1,4-9H2,2H3
InChIKeyANFOUEBEVFFPRJ-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.55
Rot. Bonds3

About 1-but-3-en-2-yloxyadamantane

1-but-3-en-2-yloxyadamantane (PubChem CID 70121331) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-but-3-en-2-yloxyadamantane.

Molecular Properties

Compound Name1-but-3-en-2-yloxyadamantane
PubChem CID70121331
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-but-3-en-2-yloxyadamantane
SMILESC=CC(C)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22O/c1-3-10(2)15-14-7-11-4-12(8-14)6-13(5-11)9-14/h3,10-13H,1,4-9H2,2H3
InChIKeyANFOUEBEVFFPRJ-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.55
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-but-3-en-2-yloxyadamantane?
The IUPAC name of 1-but-3-en-2-yloxyadamantane (CID 70121331) is 1-but-3-en-2-yloxyadamantane.
What is the SMILES notation for 1-but-3-en-2-yloxyadamantane?
The canonical SMILES for 1-but-3-en-2-yloxyadamantane is C=CC(C)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-but-3-en-2-yloxyadamantane?
The InChIKey is ANFOUEBEVFFPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-3-10(2)15-14-7-11-4-12(8-14)6-13(5-11)9-14/h3,10-13H,1,4-9H2,2H3.
What are the key properties of 1-but-3-en-2-yloxyadamantane?
1-but-3-en-2-yloxyadamantane has a molecular weight of 206.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yloxyadamantane is sourced from PubChem (CID 70121331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).