8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid

C23H42O5 — CID 88813513

IUPAC8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid
SMILESCCCCCC(CCCC(CCCCCC(C)(C)C(=O)O)C(C)=O)OC(C)=O
InChIInChI=1S/C23H42O5/c1-6-7-9-15-21(28-19(3)25)16-12-14-20(18(2)24)13-10-8-11-17-23(4,5)22(26)27/h20-21H,6-17H2,1-5H3,(H,26,27)
InChIKeyMLQFPBBCTVUUKN-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.94
Rot. Bonds17

About 8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid

8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid (PubChem CID 88813513) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid.

Molecular Properties

Compound Name8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid
PubChem CID88813513
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid
SMILESCCCCCC(CCCC(CCCCCC(C)(C)C(=O)O)C(C)=O)OC(C)=O
InChIInChI=1S/C23H42O5/c1-6-7-9-15-21(28-19(3)25)16-12-14-20(18(2)24)13-10-8-11-17-23(4,5)22(26)27/h20-21H,6-17H2,1-5H3,(H,26,27)
InChIKeyMLQFPBBCTVUUKN-UHFFFAOYSA-N
XLogP5.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-acetyl-2,2,12,12-tetramethyltridecanedioic acid
CID 59125155
7-methoxy-2,2-dimethylundecanoic acid
CID 88582161
2,2-dimethyldocosanoic acid
CID 23471202
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
(3R)-3-acetyloxynonanoic acid
CID 54016264
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
3-pentylnonan-2-one
CID 21290467
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
[(3S)-nonan-3-yl] acetate
CID 76967958

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid?
The IUPAC name of 8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid (CID 88813513) is 8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid.
What is the SMILES notation for 8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid?
The canonical SMILES for 8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid is CCCCCC(CCCC(CCCCCC(C)(C)C(=O)O)C(C)=O)OC(C)=O.
What is the InChIKey of 8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid?
The InChIKey is MLQFPBBCTVUUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-6-7-9-15-21(28-19(3)25)16-12-14-20(18(2)24)13-10-8-11-17-23(4,5)22(26)27/h20-21H,6-17H2,1-5H3,(H,26,27).
What are the key properties of 8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid?
8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid has a molecular weight of 398.58 g/mol, XLogP of 5.94, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-12-acetyloxy-2,2-dimethylheptadecanoic acid is sourced from PubChem (CID 88813513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).