(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid

C39H70O3 — CID 15977400

IUPAC(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@H](CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C39H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-38(42-35-36-31-27-26-28-32-36)37(39(40)41)33-29-24-22-20-18-16-14-12-10-8-6-4-2/h26-28,31-32,37-38H,3-25,29-30,33-35H2,1-2H3,(H,40,41)/t37-,38+/m0/s1
InChIKeyMWVGGOQWLWIEFO-QPPIDDCLSA-N
MW586.99 g/mol
LogP12.85
Rot. Bonds32

About (2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid

(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid (PubChem CID 15977400) has the molecular formula C39H70O3 and a molecular weight of 586.99 g/mol. Its IUPAC name is (2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
PubChem CID15977400
Molecular FormulaC39H70O3
Molecular Weight586.99 g/mol
Exact Mass586.53
IUPAC Name(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@H](CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C39H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-38(42-35-36-31-27-26-28-32-36)37(39(40)41)33-29-24-22-20-18-16-14-12-10-8-6-4-2/h26-28,31-32,37-38H,3-25,29-30,33-35H2,1-2H3,(H,40,41)/t37-,38+/m0/s1
InChIKeyMWVGGOQWLWIEFO-QPPIDDCLSA-N
XLogP12.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.99
LogP ≤ 512.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate
CID 10895587
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
5-hydroxy-2-phenylmethoxyoctadecanoic acid
CID 101300015
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
1-phenylmethoxydecan-1-ol
CID 152749890
barium(2+);bis(5-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300082
N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
CID 18007087
bis(11-acetyloxy-12-phenylmethoxyoctadecanoate);barium(2+)
CID 101300978

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid?
The IUPAC name of (2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid (CID 15977400) is (2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid.
What is the SMILES notation for (2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid?
The canonical SMILES for (2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid is CCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@H](CCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid?
The InChIKey is MWVGGOQWLWIEFO-QPPIDDCLSA-N. The full InChI is InChI=1S/C39H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-38(42-35-36-31-27-26-28-32-36)37(39(40)41)33-29-24-22-20-18-16-14-12-10-8-6-4-2/h26-28,31-32,37-38H,3-25,29-30,33-35H2,1-2H3,(H,40,41)/t37-,38+/m0/s1.
What are the key properties of (2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid?
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid has a molecular weight of 586.99 g/mol, XLogP of 12.85, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid is sourced from PubChem (CID 15977400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).