(2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate

C15H21ClO4 — CID 58105957

IUPAC(2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate
SMILESCC1(OC(=O)COCC(=O)Cl)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H21ClO4/c1-15(20-14(18)8-19-7-13(16)17)11-3-9-2-10(5-11)6-12(15)4-9/h9-12H,2-8H2,1H3
InChIKeyBKEZJIPUCOEEFW-UHFFFAOYSA-N
MW300.78 g/mol
LogP2.53
Rot. Bonds5

About (2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate

(2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate (PubChem CID 58105957) has the molecular formula C15H21ClO4 and a molecular weight of 300.78 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate
PubChem CID58105957
Molecular FormulaC15H21ClO4
Molecular Weight300.78 g/mol
Exact Mass300.11
IUPAC Name(2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate
SMILESCC1(OC(=O)COCC(=O)Cl)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H21ClO4/c1-15(20-14(18)8-19-7-13(16)17)11-3-9-2-10(5-11)6-12(15)4-9/h9-12H,2-8H2,1H3
InChIKeyBKEZJIPUCOEEFW-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': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate
CID 67474153
hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
CID 162080101
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate
CID 91052466
chloro (2-methyl-2-adamantyl) carbonate
CID 166021529
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
(2-methyl-2-adamantyl) 4-methoxybutanoate
CID 20625874
1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid
CID 89037170
2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
CID 158916916
(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate
CID 59227049
bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58520271
(2-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate?
The IUPAC name of (2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate (CID 58105957) is (2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate is CC1(OC(=O)COCC(=O)Cl)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate?
The InChIKey is BKEZJIPUCOEEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4/c1-15(20-14(18)8-19-7-13(16)17)11-3-9-2-10(5-11)6-12(15)4-9/h9-12H,2-8H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate?
(2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate 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 (2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate is sourced from PubChem (CID 58105957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).