2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid

C16H20O3 — CID 66680333

IUPAC2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid
SMILESCCC(Oc1cccc(C2=CCCCC2)c1)C(=O)O
InChIInChI=1S/C16H20O3/c1-2-15(16(17)18)19-14-10-6-9-13(11-14)12-7-4-3-5-8-12/h6-7,9-11,15H,2-5,8H2,1H3,(H,17,18)
InChIKeyHTJKHAUPFDSHDE-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.89
Rot. Bonds5

About 2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid

2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid (PubChem CID 66680333) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid
PubChem CID66680333
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid
SMILESCCC(Oc1cccc(C2=CCCCC2)c1)C(=O)O
InChIInChI=1S/C16H20O3/c1-2-15(16(17)18)19-14-10-6-9-13(11-14)12-7-4-3-5-8-12/h6-7,9-11,15H,2-5,8H2,1H3,(H,17,18)
InChIKeyHTJKHAUPFDSHDE-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylphenoxy)butanoic acid
CID 4778922
2-[4-(cycloocten-1-yl)phenoxy]undecanoic acid
CID 54239066
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 43916356
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 38007399
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
(E)-but-2-enedioic acid;2-phenoxybutanoic acid
CID 162331423
ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate
CID 54468546
2-pyridin-3-yloxybutanoic acid
CID 18796174
1-(cyclopenten-1-yl)-3-ethylbenzene
CID 150038246

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid?
The IUPAC name of 2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid (CID 66680333) is 2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid?
The canonical SMILES for 2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid is CCC(Oc1cccc(C2=CCCCC2)c1)C(=O)O.
What is the InChIKey of 2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid?
The InChIKey is HTJKHAUPFDSHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-15(16(17)18)19-14-10-6-9-13(11-14)12-7-4-3-5-8-12/h6-7,9-11,15H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid?
2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid has a molecular weight of 260.33 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexen-1-yl)phenoxy]butanoic acid is sourced from PubChem (CID 66680333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).