2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid

C18H28O4 — CID 66773206

IUPAC2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid
SMILESCC(C)(C)OC(=O)CC1C2CC3CC(C2)CC1(CC(=O)O)C3
InChIInChI=1S/C18H28O4/c1-17(2,3)22-16(21)7-14-13-5-11-4-12(6-13)9-18(14,8-11)10-15(19)20/h11-14H,4-10H2,1-3H3,(H,19,20)
InChIKeyJERWBXJXZMFCKA-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.64
Rot. Bonds4

About 2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid

2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid (PubChem CID 66773206) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid
PubChem CID66773206
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid
SMILESCC(C)(C)OC(=O)CC1C2CC3CC(C2)CC1(CC(=O)O)C3
InChIInChI=1S/C18H28O4/c1-17(2,3)22-16(21)7-14-13-5-11-4-12(6-13)9-18(14,8-11)10-15(19)20/h11-14H,4-10H2,1-3H3,(H,19,20)
InChIKeyJERWBXJXZMFCKA-UHFFFAOYSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid
CID 130249816
2-[(1S,3R)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentyl]acetic acid
CID 58626989
1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate
CID 22239577
2-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 18185814
2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid
CID 126699827
cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 68592904
(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid
CID 66863401
ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate
CID 174557522
[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
CID 15476348
tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate
CID 58324763
[1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate
CID 166475624
tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate
CID 173485695

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid (CID 66773206) is 2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid is CC(C)(C)OC(=O)CC1C2CC3CC(C2)CC1(CC(=O)O)C3.
What is the InChIKey of 2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid?
The InChIKey is JERWBXJXZMFCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-17(2,3)22-16(21)7-14-13-5-11-4-12(6-13)9-18(14,8-11)10-15(19)20/h11-14H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid?
2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid has a molecular weight of 308.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl]acetic acid is sourced from PubChem (CID 66773206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).