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

C13H16O3 — CID 117111536

IUPAC2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid
SMILESCOC1(Cc2cccc(CC(=O)O)c2)CC1
InChIInChI=1S/C13H16O3/c1-16-13(5-6-13)9-11-4-2-3-10(7-11)8-12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H,14,15)
InChIKeyBYVDKTXKOSHCIV-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.04
Rot. Bonds5

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

2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid (PubChem CID 117111536) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid
PubChem CID117111536
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid
SMILESCOC1(Cc2cccc(CC(=O)O)c2)CC1
InChIInChI=1S/C13H16O3/c1-16-13(5-6-13)9-11-4-2-3-10(7-11)8-12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H,14,15)
InChIKeyBYVDKTXKOSHCIV-UHFFFAOYSA-N
XLogP2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 117107914
2-[3-[(1-hydroxycyclopropyl)methyl]phenyl]acetic acid
CID 117111535
1-[3-[(1-methoxycyclopropyl)methyl]phenyl]ethanone
CID 117112075
2-[3-[(1-fluorocyclopropyl)methyl]phenyl]acetic acid
CID 84722633
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
CID 115112941
1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid
CID 117114251
2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid
CID 84725013
1-[3-[(1-methoxycyclopropyl)methyl]phenyl]propan-2-ol
CID 117114461
2-[3-[(1-methoxycyclopropyl)methyl]phenyl]-N-methylethanamine
CID 117108037
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112565
2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid
CID 117111528
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid (CID 117111536) is 2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid is COC1(Cc2cccc(CC(=O)O)c2)CC1.
What is the InChIKey of 2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid?
The InChIKey is BYVDKTXKOSHCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-16-13(5-6-13)9-11-4-2-3-10(7-11)8-12(14)15/h2-4,7H,5-6,8-9H2,1H3,(H,14,15).
What are the key properties of 2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid?
2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid has a molecular weight of 220.27 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid is sourced from PubChem (CID 117111536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).