tridecyl adamantane-1-carboxylate

C24H42O2 — CID 585445

IUPACtridecyl adamantane-1-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-23(25)24-17-20-14-21(18-24)16-22(15-20)19-24/h20-22H,2-19H2,1H3
InChIKeyRQHSFCIRMQQZTJ-UHFFFAOYSA-N
MW362.60 g/mol
LogP7.06
Rot. Bonds13

About tridecyl adamantane-1-carboxylate

tridecyl adamantane-1-carboxylate (PubChem CID 585445) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is tridecyl adamantane-1-carboxylate.

Molecular Properties

Compound Nametridecyl adamantane-1-carboxylate
PubChem CID585445
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Nametridecyl adamantane-1-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-23(25)24-17-20-14-21(18-24)16-22(15-20)19-24/h20-22H,2-19H2,1H3
InChIKeyRQHSFCIRMQQZTJ-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.06
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 tridecyl adamantane-1-carboxylate?
The IUPAC name of tridecyl adamantane-1-carboxylate (CID 585445) is tridecyl adamantane-1-carboxylate.
What is the SMILES notation for tridecyl adamantane-1-carboxylate?
The canonical SMILES for tridecyl adamantane-1-carboxylate is CCCCCCCCCCCCCOC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tridecyl adamantane-1-carboxylate?
The InChIKey is RQHSFCIRMQQZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-23(25)24-17-20-14-21(18-24)16-22(15-20)19-24/h20-22H,2-19H2,1H3.
What are the key properties of tridecyl adamantane-1-carboxylate?
tridecyl adamantane-1-carboxylate has a molecular weight of 362.60 g/mol, XLogP of 7.06, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl adamantane-1-carboxylate is sourced from PubChem (CID 585445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).