1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid

C17H22O3 — CID 117114255

IUPAC1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid
SMILESCOC1(CCc2ccc(C3(C(=O)O)CCC3)cc2)CC1
InChIInChI=1S/C17H22O3/c1-20-16(11-12-16)10-7-13-3-5-14(6-4-13)17(15(18)19)8-2-9-17/h3-6H,2,7-12H2,1H3,(H,18,19)
InChIKeyIWRPXEOHPCTCDF-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.30
Rot. Bonds6

About 1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid

1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117114255) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid
PubChem CID117114255
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid
SMILESCOC1(CCc2ccc(C3(C(=O)O)CCC3)cc2)CC1
InChIInChI=1S/C17H22O3/c1-20-16(11-12-16)10-7-13-3-5-14(6-4-13)17(15(18)19)8-2-9-17/h3-6H,2,7-12H2,1H3,(H,18,19)
InChIKeyIWRPXEOHPCTCDF-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid (CID 117114255) is 1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid is COC1(CCc2ccc(C3(C(=O)O)CCC3)cc2)CC1.
What is the InChIKey of 1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is IWRPXEOHPCTCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-20-16(11-12-16)10-7-13-3-5-14(6-4-13)17(15(18)19)8-2-9-17/h3-6H,2,7-12H2,1H3,(H,18,19).
What are the key properties of 1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid?
1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117114255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).