2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid

C17H26O4 — CID 130249816

IUPAC2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid
SMILESCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1CC(=O)O)C2
InChIInChI=1S/C17H26O4/c1-16(2,3)15(20)21-17-8-10-4-11(9-17)6-12(5-10)13(17)7-14(18)19/h10-13H,4-9H2,1-3H3,(H,18,19)
InChIKeySSPOBYMKVYBRKZ-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.25
Rot. Bonds3

About 2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid

2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid (PubChem CID 130249816) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid
PubChem CID130249816
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid
SMILESCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1CC(=O)O)C2
InChIInChI=1S/C17H26O4/c1-16(2,3)15(20)21-17-8-10-4-11(9-17)6-12(5-10)13(17)7-14(18)19/h10-13H,4-9H2,1-3H3,(H,18,19)
InChIKeySSPOBYMKVYBRKZ-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid
CID 126699827
2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid
CID 66773206
(2-ethyl-1-adamantyl) prop-2-enoate
CID 66603448
(2-ethyl-1-adamantyl) 3-bromopropanoate
CID 91216266
2-ethyl-4,4-dimethyl-5-[(2-methyl-1-adamantyl)oxy]-5-oxopentanoic acid
CID 58030943
2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid
CID 134283618
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate
CID 170100615
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate
CID 166475624
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
CID 58108063

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid?
The IUPAC name of 2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid (CID 130249816) is 2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid?
The canonical SMILES for 2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid is CC(C)(C)C(=O)OC12CC3CC(CC(C3)C1CC(=O)O)C2.
What is the InChIKey of 2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid?
The InChIKey is SSPOBYMKVYBRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-16(2,3)15(20)21-17-8-10-4-11(9-17)6-12(5-10)13(17)7-14(18)19/h10-13H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid?
2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid has a molecular weight of 294.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid is sourced from PubChem (CID 130249816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).