1-pentoxyadamantane

C15H26O — CID 66992851

IUPAC1-pentoxyadamantane
SMILESCCCCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26O/c1-2-3-4-5-16-15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14H,2-11H2,1H3
InChIKeyWPABXFMXVDPQDV-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.16
Rot. Bonds5

About 1-pentoxyadamantane

1-pentoxyadamantane (PubChem CID 66992851) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 1-pentoxyadamantane.

Molecular Properties

Compound Name1-pentoxyadamantane
PubChem CID66992851
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name1-pentoxyadamantane
SMILESCCCCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26O/c1-2-3-4-5-16-15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14H,2-11H2,1H3
InChIKeyWPABXFMXVDPQDV-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentoxyadamantane?
The IUPAC name of 1-pentoxyadamantane (CID 66992851) is 1-pentoxyadamantane.
What is the SMILES notation for 1-pentoxyadamantane?
The canonical SMILES for 1-pentoxyadamantane is CCCCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-pentoxyadamantane?
The InChIKey is WPABXFMXVDPQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-2-3-4-5-16-15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14H,2-11H2,1H3.
What are the key properties of 1-pentoxyadamantane?
1-pentoxyadamantane has a molecular weight of 222.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxyadamantane is sourced from PubChem (CID 66992851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).