1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate

C15H21ClO4 — CID 58106016

IUPAC1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate
SMILESO=C(CCl)OCC(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H21ClO4/c16-7-13(17)19-8-14(18)20-9-15-4-10-1-11(5-15)3-12(2-10)6-15/h10-12H,1-9H2
InChIKeyDQYOCDCTCXCFFS-UHFFFAOYSA-N
MW300.78 g/mol
LogP2.53
Rot. Bonds5

About 1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate

1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate (PubChem CID 58106016) has the molecular formula C15H21ClO4 and a molecular weight of 300.78 g/mol. Its IUPAC name is 1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate.

Molecular Properties

Compound Name1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate
PubChem CID58106016
Molecular FormulaC15H21ClO4
Molecular Weight300.78 g/mol
Exact Mass300.11
IUPAC Name1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate
SMILESO=C(CCl)OCC(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H21ClO4/c16-7-13(17)19-8-14(18)20-9-15-4-10-1-11(5-15)3-12(2-10)6-15/h10-12H,1-9H2
InChIKeyDQYOCDCTCXCFFS-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.78
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
2-(1-adamantyl)ethyl 2-chloroacetate
CID 585346
1-adamantylmethyl 2-cyclohexyloxyacetate
CID 159978550
3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 87141637
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 87141747
[3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate
CID 87180153
2-adamantyl 2-(2-chloroacetyl)oxyacetate
CID 58105964
1-adamantylmethyl 2-chloro-2-methylpropanoate
CID 169075793
(2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate
CID 58105934
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
1-adamantylmethyl ethenyl carbonate
CID 70305959

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate?
The IUPAC name of 1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate (CID 58106016) is 1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate.
What is the SMILES notation for 1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate?
The canonical SMILES for 1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate is O=C(CCl)OCC(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate?
The InChIKey is DQYOCDCTCXCFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4/c16-7-13(17)19-8-14(18)20-9-15-4-10-1-11(5-15)3-12(2-10)6-15/h10-12H,1-9H2.
What are the key properties of 1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate?
1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate has a molecular weight of 300.78 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate is sourced from PubChem (CID 58106016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).