3-(phenylmethoxymethyl)hexanoic acid

C14H20O3 — CID 174921830

IUPAC3-(phenylmethoxymethyl)hexanoic acid
SMILESCCCC(COCc1ccccc1)CC(=O)O
InChIInChI=1S/C14H20O3/c1-2-6-13(9-14(15)16)11-17-10-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,15,16)
InChIKeyPJHFDYWZLFZBEN-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.09
Rot. Bonds8

About 3-(phenylmethoxymethyl)hexanoic acid

3-(phenylmethoxymethyl)hexanoic acid (PubChem CID 174921830) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(phenylmethoxymethyl)hexanoic acid.

Molecular Properties

Compound Name3-(phenylmethoxymethyl)hexanoic acid
PubChem CID174921830
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-(phenylmethoxymethyl)hexanoic acid
SMILESCCCC(COCc1ccccc1)CC(=O)O
InChIInChI=1S/C14H20O3/c1-2-6-13(9-14(15)16)11-17-10-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,15,16)
InChIKeyPJHFDYWZLFZBEN-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-(phenylmethoxymethyl)pentan-1-amine
CID 102940428
2-(phenylmethoxymethyl)pentane-1-sulfonamide
CID 65013117
2-amino-N-(1-phenylmethoxypropan-2-yl)pentanamide;hydrochloride
CID 119335294
(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid
CID 56629457
3-cyano-4-phenylmethoxybutanoic acid
CID 90860615
3-(phenylmethoxymethyl)heptan-4-ol
CID 11333834
(4R)-4-(phenylmethoxymethyl)hexanal
CID 89139563
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
N-(2-methoxyethyl)-2-(phenylmethoxymethyl)pentan-1-amine
CID 102940526
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
2-benzyloctoxymethylbenzene
CID 134979791
15-hydroxy-3-phenylmethoxyoctadecanoic acid
CID 101300069

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxymethyl)hexanoic acid?
The IUPAC name of 3-(phenylmethoxymethyl)hexanoic acid (CID 174921830) is 3-(phenylmethoxymethyl)hexanoic acid.
What is the SMILES notation for 3-(phenylmethoxymethyl)hexanoic acid?
The canonical SMILES for 3-(phenylmethoxymethyl)hexanoic acid is CCCC(COCc1ccccc1)CC(=O)O.
What is the InChIKey of 3-(phenylmethoxymethyl)hexanoic acid?
The InChIKey is PJHFDYWZLFZBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-6-13(9-14(15)16)11-17-10-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,15,16).
What are the key properties of 3-(phenylmethoxymethyl)hexanoic acid?
3-(phenylmethoxymethyl)hexanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxymethyl)hexanoic acid is sourced from PubChem (CID 174921830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).