(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid

C29H54O5 — CID 67855716

IUPAC(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCC[C@H](CC(O)=C(CC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C29H54O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34-28-22-19-20-23-33-28)24-27(30)26(4-2)29(31)32/h25,28,30H,3-24H2,1-2H3,(H,31,32)/t25-,28?/m1/s1
InChIKeyTZFNRBRXRMXILR-RXVAYIKUSA-N
MW482.75 g/mol
LogP8.86
Rot. Bonds22

About (5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid

(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid (PubChem CID 67855716) has the molecular formula C29H54O5 and a molecular weight of 482.75 g/mol. Its IUPAC name is (5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid.

Molecular Properties

Compound Name(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid
PubChem CID67855716
Molecular FormulaC29H54O5
Molecular Weight482.75 g/mol
Exact Mass482.40
IUPAC Name(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCC[C@H](CC(O)=C(CC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C29H54O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34-28-22-19-20-23-33-28)24-27(30)26(4-2)29(31)32/h25,28,30H,3-24H2,1-2H3,(H,31,32)/t25-,28?/m1/s1
InChIKeyTZFNRBRXRMXILR-RXVAYIKUSA-N
XLogP8.86
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid
CID 67855741
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-2-enoic acid
CID 67855834
2-[3-[(2R)-oxan-2-yl]oxyheptanoyl]dodecanoic acid
CID 54308956
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
CID 14852585
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 18639601
3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid
CID 19794768
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361
(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol
CID 70401904
(5R)-5-(oxan-2-yloxy)undec-1-en-3-ol
CID 11832481
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631

Frequently Asked Questions

What is the IUPAC name of (5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid?
The IUPAC name of (5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid (CID 67855716) is (5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid.
What is the SMILES notation for (5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid?
The canonical SMILES for (5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid is CCCCCCCCCCCCCCCCC[C@H](CC(O)=C(CC)C(=O)O)OC1CCCCO1.
What is the InChIKey of (5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid?
The InChIKey is TZFNRBRXRMXILR-RXVAYIKUSA-N. The full InChI is InChI=1S/C29H54O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34-28-22-19-20-23-33-28)24-27(30)26(4-2)29(31)32/h25,28,30H,3-24H2,1-2H3,(H,31,32)/t25-,28?/m1/s1.
What are the key properties of (5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid?
(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid has a molecular weight of 482.75 g/mol, XLogP of 8.86, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid is sourced from PubChem (CID 67855716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).