2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate

C16H24O5 — CID 21083076

IUPAC2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate
SMILESCC(OC=O)OCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O5/c1-11(21-10-17)19-2-3-20-15(18)16-7-12-4-13(8-16)6-14(5-12)9-16/h10-14H,2-9H2,1H3
InChIKeyJDSJAASFSTUFRR-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.28
Rot. Bonds7

About 2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate

2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate (PubChem CID 21083076) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate.

Molecular Properties

Compound Name2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate
PubChem CID21083076
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate
SMILESCC(OC=O)OCCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O5/c1-11(21-10-17)19-2-3-20-15(18)16-7-12-4-13(8-16)6-14(5-12)9-16/h10-14H,2-9H2,1H3
InChIKeyJDSJAASFSTUFRR-UHFFFAOYSA-N
XLogP2.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate?
The IUPAC name of 2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate (CID 21083076) is 2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate.
What is the SMILES notation for 2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate?
The canonical SMILES for 2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate is CC(OC=O)OCCOC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate?
The InChIKey is JDSJAASFSTUFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-11(21-10-17)19-2-3-20-15(18)16-7-12-4-13(8-16)6-14(5-12)9-16/h10-14H,2-9H2,1H3.
What are the key properties of 2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate?
2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate is sourced from PubChem (CID 21083076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).