dodecyl adamantane-1-carboxylate

C23H40O2 — CID 585432

IUPACdodecyl adamantane-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-25-22(24)23-16-19-13-20(17-23)15-21(14-19)18-23/h19-21H,2-18H2,1H3
InChIKeyIEIIVXJDBBBRKR-UHFFFAOYSA-N
MW348.57 g/mol
LogP6.67
Rot. Bonds12

About dodecyl adamantane-1-carboxylate

dodecyl adamantane-1-carboxylate (PubChem CID 585432) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is dodecyl adamantane-1-carboxylate.

Molecular Properties

Compound Namedodecyl adamantane-1-carboxylate
PubChem CID585432
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Namedodecyl adamantane-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-25-22(24)23-16-19-13-20(17-23)15-21(14-19)18-23/h19-21H,2-18H2,1H3
InChIKeyIEIIVXJDBBBRKR-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 dodecyl adamantane-1-carboxylate?
The IUPAC name of dodecyl adamantane-1-carboxylate (CID 585432) is dodecyl adamantane-1-carboxylate.
What is the SMILES notation for dodecyl adamantane-1-carboxylate?
The canonical SMILES for dodecyl adamantane-1-carboxylate is CCCCCCCCCCCCOC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of dodecyl adamantane-1-carboxylate?
The InChIKey is IEIIVXJDBBBRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-25-22(24)23-16-19-13-20(17-23)15-21(14-19)18-23/h19-21H,2-18H2,1H3.
What are the key properties of dodecyl adamantane-1-carboxylate?
dodecyl adamantane-1-carboxylate has a molecular weight of 348.57 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl adamantane-1-carboxylate is sourced from PubChem (CID 585432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).