1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid

C16H20O3 — CID 117114251

IUPAC1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid
SMILESCOC1(Cc2cccc(C3(C(=O)O)CCC3)c2)CC1
InChIInChI=1S/C16H20O3/c1-19-15(8-9-15)11-12-4-2-5-13(10-12)16(14(17)18)6-3-7-16/h2,4-5,10H,3,6-9,11H2,1H3,(H,17,18)
InChIKeyJIBPFHXHJKEHBU-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.91
Rot. Bonds5

About 1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid

1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117114251) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid
PubChem CID117114251
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid
SMILESCOC1(Cc2cccc(C3(C(=O)O)CCC3)c2)CC1
InChIInChI=1S/C16H20O3/c1-19-15(8-9-15)11-12-4-2-5-13(10-12)16(14(17)18)6-3-7-16/h2,4-5,10H,3,6-9,11H2,1H3,(H,17,18)
InChIKeyJIBPFHXHJKEHBU-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid (CID 117114251) is 1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid is COC1(Cc2cccc(C3(C(=O)O)CCC3)c2)CC1.
What is the InChIKey of 1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is JIBPFHXHJKEHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-19-15(8-9-15)11-12-4-2-5-13(10-12)16(14(17)18)6-3-7-16/h2,4-5,10H,3,6-9,11H2,1H3,(H,17,18).
What are the key properties of 1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid?
1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 260.33 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117114251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).