1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate

C15H24O4 — CID 22895668

IUPAC1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
SMILESCCOC(C)OC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C15H24O4/c1-3-18-10(2)19-13(16)14-5-11-4-12(6-14)8-15(17,7-11)9-14/h10-12,17H,3-9H2,1-2H3
InChIKeyQLJNCIDXKZTXHJ-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.24
Rot. Bonds4

About 1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate

1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate (PubChem CID 22895668) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
PubChem CID22895668
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
SMILESCCOC(C)OC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C15H24O4/c1-3-18-10(2)19-13(16)14-5-11-4-12(6-14)8-15(17,7-11)9-14/h10-12,17H,3-9H2,1-2H3
InChIKeyQLJNCIDXKZTXHJ-UHFFFAOYSA-N
XLogP2.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of 1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate (CID 22895668) is 1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for 1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for 1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate is CCOC(C)OC(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate?
The InChIKey is QLJNCIDXKZTXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-18-10(2)19-13(16)14-5-11-4-12(6-14)8-15(17,7-11)9-14/h10-12,17H,3-9H2,1-2H3.
What are the key properties of 1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate?
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 22895668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).