(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid

C22H36O4 — CID 56629457

IUPAC(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid
SMILESCCCCCCCCCCC[C@@H](CC(=O)O)OCOCc1ccccc1
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-13-16-21(17-22(23)24)26-19-25-18-20-14-11-10-12-15-20/h10-12,14-15,21H,2-9,13,16-19H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyOEDHXUPPKZEYAI-NRFANRHFSA-N
MW364.53 g/mol
LogP5.94
Rot. Bonds17

About (3S)-3-(phenylmethoxymethoxy)tetradecanoic acid

(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid (PubChem CID 56629457) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (3S)-3-(phenylmethoxymethoxy)tetradecanoic acid.

Molecular Properties

Compound Name(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid
PubChem CID56629457
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid
SMILESCCCCCCCCCCC[C@@H](CC(=O)O)OCOCc1ccccc1
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-13-16-21(17-22(23)24)26-19-25-18-20-14-11-10-12-15-20/h10-12,14-15,21H,2-9,13,16-19H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyOEDHXUPPKZEYAI-NRFANRHFSA-N
XLogP5.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

13-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300677
6-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300663
15-hydroxy-3-phenylmethoxyoctadecanoic acid
CID 101300069
3-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300759
3-acetyloxy-14-phenylmethoxyoctadecanoic acid
CID 101301031
(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid
CID 11327111
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
2-octadecan-5-yloxyethoxymethylbenzene
CID 122548106
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(phenylmethoxymethoxy)tetradecanoic acid?
The IUPAC name of (3S)-3-(phenylmethoxymethoxy)tetradecanoic acid (CID 56629457) is (3S)-3-(phenylmethoxymethoxy)tetradecanoic acid.
What is the SMILES notation for (3S)-3-(phenylmethoxymethoxy)tetradecanoic acid?
The canonical SMILES for (3S)-3-(phenylmethoxymethoxy)tetradecanoic acid is CCCCCCCCCCC[C@@H](CC(=O)O)OCOCc1ccccc1.
What is the InChIKey of (3S)-3-(phenylmethoxymethoxy)tetradecanoic acid?
The InChIKey is OEDHXUPPKZEYAI-NRFANRHFSA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-13-16-21(17-22(23)24)26-19-25-18-20-14-11-10-12-15-20/h10-12,14-15,21H,2-9,13,16-19H2,1H3,(H,23,24)/t21-/m0/s1.
What are the key properties of (3S)-3-(phenylmethoxymethoxy)tetradecanoic acid?
(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid has a molecular weight of 364.53 g/mol, XLogP of 5.94, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(phenylmethoxymethoxy)tetradecanoic acid is sourced from PubChem (CID 56629457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).