(3R,5R)-3,5-diacetyloxyhexacosanoic acid

C30H56O6 — CID 102203179

IUPAC(3R,5R)-3,5-diacetyloxyhexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC[C@H](C[C@H](CC(=O)O)OC(C)=O)OC(C)=O
InChIInChI=1S/C30H56O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(35-26(2)31)24-29(25-30(33)34)36-27(3)32/h28-29H,4-25H2,1-3H3,(H,33,34)/t28-,29-/m1/s1
InChIKeyXBFGGGFBDPCLIJ-FQLXRVMXSA-N
MW512.77 g/mol
LogP8.54
Rot. Bonds26

About (3R,5R)-3,5-diacetyloxyhexacosanoic acid

(3R,5R)-3,5-diacetyloxyhexacosanoic acid (PubChem CID 102203179) has the molecular formula C30H56O6 and a molecular weight of 512.77 g/mol. Its IUPAC name is (3R,5R)-3,5-diacetyloxyhexacosanoic acid.

Molecular Properties

Compound Name(3R,5R)-3,5-diacetyloxyhexacosanoic acid
PubChem CID102203179
Molecular FormulaC30H56O6
Molecular Weight512.77 g/mol
Exact Mass512.41
IUPAC Name(3R,5R)-3,5-diacetyloxyhexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC[C@H](C[C@H](CC(=O)O)OC(C)=O)OC(C)=O
InChIInChI=1S/C30H56O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(35-26(2)31)24-29(25-30(33)34)36-27(3)32/h28-29H,4-25H2,1-3H3,(H,33,34)/t28-,29-/m1/s1
InChIKeyXBFGGGFBDPCLIJ-FQLXRVMXSA-N
XLogP8.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5R)-3,5-diacetyloxyhexacosanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid
CID 10629760
(3R)-3-acetyloxynonanoic acid
CID 54016264
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
[(3S)-nonan-3-yl] acetate
CID 76967958
4-acetyloxynonanoic acid
CID 168891082
3-methoxynonanoic acid
CID 139673009
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
16-hydroxyhexadecan-8-yl acetate
CID 175427631
13-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300677
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
3-pentadecanoyloxydodecanoic acid
CID 171117414

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-diacetyloxyhexacosanoic acid?
The IUPAC name of (3R,5R)-3,5-diacetyloxyhexacosanoic acid (CID 102203179) is (3R,5R)-3,5-diacetyloxyhexacosanoic acid.
What is the SMILES notation for (3R,5R)-3,5-diacetyloxyhexacosanoic acid?
The canonical SMILES for (3R,5R)-3,5-diacetyloxyhexacosanoic acid is CCCCCCCCCCCCCCCCCCCCC[C@H](C[C@H](CC(=O)O)OC(C)=O)OC(C)=O.
What is the InChIKey of (3R,5R)-3,5-diacetyloxyhexacosanoic acid?
The InChIKey is XBFGGGFBDPCLIJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H56O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(35-26(2)31)24-29(25-30(33)34)36-27(3)32/h28-29H,4-25H2,1-3H3,(H,33,34)/t28-,29-/m1/s1.
What are the key properties of (3R,5R)-3,5-diacetyloxyhexacosanoic acid?
(3R,5R)-3,5-diacetyloxyhexacosanoic acid has a molecular weight of 512.77 g/mol, XLogP of 8.54, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-diacetyloxyhexacosanoic acid is sourced from PubChem (CID 102203179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).