3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid

C16H22O3 — CID 117107914

IUPAC3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCOC1(Cc2cccc(CC(C)(C)C(=O)O)c2)CC1
InChIInChI=1S/C16H22O3/c1-15(2,14(17)18)10-12-5-4-6-13(9-12)11-16(19-3)7-8-16/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,18)
InChIKeyNWWNWFOBLWRSIY-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.06
Rot. Bonds6

About 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid

3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117107914) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID117107914
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCOC1(Cc2cccc(CC(C)(C)C(=O)O)c2)CC1
InChIInChI=1S/C16H22O3/c1-15(2,14(17)18)10-12-5-4-6-13(9-12)11-16(19-3)7-8-16/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,18)
InChIKeyNWWNWFOBLWRSIY-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid
CID 117111536
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
CID 115112941
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
1-[3-[(1-methoxycyclopropyl)methyl]phenyl]ethanone
CID 117112075
3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117107885
1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid
CID 117114251
3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187
1-[3-[(1-methoxycyclopropyl)methyl]phenyl]propan-2-ol
CID 117114461
2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 117345113
3-(3-cyclopentyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117410573
2-[3-[(1-methoxycyclopropyl)methyl]phenyl]-N-methylethanamine
CID 117108037
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112565

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid (CID 117107914) is 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid is COC1(Cc2cccc(CC(C)(C)C(=O)O)c2)CC1.
What is the InChIKey of 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is NWWNWFOBLWRSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-15(2,14(17)18)10-12-5-4-6-13(9-12)11-16(19-3)7-8-16/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid?
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117107914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).