4-phenoxyhexanoic acid

C12H16O3 — CID 166708960

IUPAC4-phenoxyhexanoic acid
SMILESCCC(CCC(=O)O)Oc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-10(8-9-12(13)14)15-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,13,14)
InChIKeyYOMTWGHLBKKSQS-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.71
Rot. Bonds6

About 4-phenoxyhexanoic acid

4-phenoxyhexanoic acid (PubChem CID 166708960) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-phenoxyhexanoic acid.

Molecular Properties

Compound Name4-phenoxyhexanoic acid
PubChem CID166708960
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-phenoxyhexanoic acid
SMILESCCC(CCC(=O)O)Oc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-10(8-9-12(13)14)15-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,13,14)
InChIKeyYOMTWGHLBKKSQS-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

decanedioic acid;2-phenoxybutanoic acid
CID 69302201
4-(2-phenoxybutanoylamino)butanoic acid
CID 43091993
4-amino-2-methyl-6-phenoxyoctan-3-one
CID 144532396
(2R)-2-phenoxyhexanoic acid
CID 71401043
1,3-di(pentan-3-yloxy)benzene
CID 91386050
2-phenoxybutyl 4-hydroxybenzoate
CID 19856968
(2S)-2-(2-phenoxypropanoylamino)pentanedioic acid
CID 61152729
hex-5-en-3-yloxybenzene
CID 174866865
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one
CID 79410096
undecan-6-yloxybenzene
CID 130316504
N'-hydroxy-3-phenoxypentanimidamide
CID 43368248
(2S)-2-aminopentanedioic acid;anisole
CID 70447699

Frequently Asked Questions

What is the IUPAC name of 4-phenoxyhexanoic acid?
The IUPAC name of 4-phenoxyhexanoic acid (CID 166708960) is 4-phenoxyhexanoic acid.
What is the SMILES notation for 4-phenoxyhexanoic acid?
The canonical SMILES for 4-phenoxyhexanoic acid is CCC(CCC(=O)O)Oc1ccccc1.
What is the InChIKey of 4-phenoxyhexanoic acid?
The InChIKey is YOMTWGHLBKKSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-10(8-9-12(13)14)15-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,13,14).
What are the key properties of 4-phenoxyhexanoic acid?
4-phenoxyhexanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxyhexanoic acid is sourced from PubChem (CID 166708960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).