adamantane-1-carbaldehyde

C11H16O — CID 11041050

IUPACadamantane-1-carbaldehyde
SMILESO=CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16O/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h7-10H,1-6H2
InChIKeyDZULQZKFBAHSRX-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.40
Rot. Bonds1

About adamantane-1-carbaldehyde

adamantane-1-carbaldehyde (PubChem CID 11041050) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is adamantane-1-carbaldehyde.

Molecular Properties

Compound Nameadamantane-1-carbaldehyde
PubChem CID11041050
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Nameadamantane-1-carbaldehyde
SMILESO=CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16O/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h7-10H,1-6H2
InChIKeyDZULQZKFBAHSRX-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of adamantane-1-carbaldehyde?
The IUPAC name of adamantane-1-carbaldehyde (CID 11041050) is adamantane-1-carbaldehyde.
What is the SMILES notation for adamantane-1-carbaldehyde?
The canonical SMILES for adamantane-1-carbaldehyde is O=CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantane-1-carbaldehyde?
The InChIKey is DZULQZKFBAHSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h7-10H,1-6H2.
What are the key properties of adamantane-1-carbaldehyde?
adamantane-1-carbaldehyde has a molecular weight of 164.25 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carbaldehyde is sourced from PubChem (CID 11041050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).