1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate

C17H26O5 — CID 22895666

IUPAC1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
SMILESCCOC(C)OC(=O)C12CC3CC(CC(OC(C)=O)(C3)C1)C2
InChIInChI=1S/C17H26O5/c1-4-20-12(3)21-15(19)16-6-13-5-14(7-16)9-17(8-13,10-16)22-11(2)18/h12-14H,4-10H2,1-3H3
InChIKeyXRCBAHCXBHXPQP-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.81
Rot. Bonds5

About 1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate

1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate (PubChem CID 22895666) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate.

Molecular Properties

Compound Name1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
PubChem CID22895666
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
SMILESCCOC(C)OC(=O)C12CC3CC(CC(OC(C)=O)(C3)C1)C2
InChIInChI=1S/C17H26O5/c1-4-20-12(3)21-15(19)16-6-13-5-14(7-16)9-17(8-13,10-16)22-11(2)18/h12-14H,4-10H2,1-3H3
InChIKeyXRCBAHCXBHXPQP-UHFFFAOYSA-N
XLogP2.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate
CID 22090270
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
CID 22895668
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089934
1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
CID 89089903
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate
CID 137488462
[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 118100481
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
2-(3-acetyloxy-1-adamantyl)ethyl acetate
CID 165351607
sodium;1-adamantyl acetate;hydride
CID 174617949

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate?
The IUPAC name of 1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate (CID 22895666) is 1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate.
What is the SMILES notation for 1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate?
The canonical SMILES for 1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate is CCOC(C)OC(=O)C12CC3CC(CC(OC(C)=O)(C3)C1)C2.
What is the InChIKey of 1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate?
The InChIKey is XRCBAHCXBHXPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-4-20-12(3)21-15(19)16-6-13-5-14(7-16)9-17(8-13,10-16)22-11(2)18/h12-14H,4-10H2,1-3H3.
What are the key properties of 1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate?
1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate is sourced from PubChem (CID 22895666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).