2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid

C16H20O4 — CID 117442548

IUPAC2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2cccc(OC3CCCOC3)c2)CC1
InChIInChI=1S/C16H20O4/c17-15(18)10-16(6-7-16)12-3-1-4-13(9-12)20-14-5-2-8-19-11-14/h1,3-4,9,14H,2,5-8,10-11H2,(H,17,18)
InChIKeyNTKSDCXQQXZHKJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.75
Rot. Bonds5

About 2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid

2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid (PubChem CID 117442548) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid
PubChem CID117442548
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2cccc(OC3CCCOC3)c2)CC1
InChIInChI=1S/C16H20O4/c17-15(18)10-16(6-7-16)12-3-1-4-13(9-12)20-14-5-2-8-19-11-14/h1,3-4,9,14H,2,5-8,10-11H2,(H,17,18)
InChIKeyNTKSDCXQQXZHKJ-UHFFFAOYSA-N
XLogP2.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid
CID 117495625
4-[3-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415298
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
(E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135195
2-[1-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107682
4-[4-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415300
2-[1-(3-chloro-4-cyclobutyloxyphenyl)cyclopropyl]acetic acid
CID 117450821
[1-[3-(oxan-4-yloxy)phenyl]cyclohexyl]methanamine
CID 117467815
2-[1-(4-cyclopentyloxy-3-methoxyphenyl)cyclopropyl]acetic acid
CID 117469213
2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554
(E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135192
2-[1-[3-(4-methylcyclohexyl)phenyl]cyclopropyl]acetic acid
CID 117434022

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid (CID 117442548) is 2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid is O=C(O)CC1(c2cccc(OC3CCCOC3)c2)CC1.
What is the InChIKey of 2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid?
The InChIKey is NTKSDCXQQXZHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c17-15(18)10-16(6-7-16)12-3-1-4-13(9-12)20-14-5-2-8-19-11-14/h1,3-4,9,14H,2,5-8,10-11H2,(H,17,18).
What are the key properties of 2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid?
2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid has a molecular weight of 276.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 117442548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).