(8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid

C21H40O4 — CID 158957743

IUPAC(8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid
SMILESCCCCC(C)(C)C(O)CCC[C@@H](CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C21H40O4/c1-5-6-16-21(3,4)19(23)14-11-13-18(17(2)22)12-9-7-8-10-15-20(24)25/h18-19,23H,5-16H2,1-4H3,(H,24,25)/t18-,19?/m1/s1
InChIKeyJMFLTNSHWKZBNH-MRTLOADZSA-N
MW356.55 g/mol
LogP5.36
Rot. Bonds16

About (8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid

(8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid (PubChem CID 158957743) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is (8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid.

Molecular Properties

Compound Name(8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid
PubChem CID158957743
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name(8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid
SMILESCCCCC(C)(C)C(O)CCC[C@@H](CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C21H40O4/c1-5-6-16-21(3,4)19(23)14-11-13-18(17(2)22)12-9-7-8-10-15-20(24)25/h18-19,23H,5-16H2,1-4H3,(H,24,25)/t18-,19?/m1/s1
InChIKeyJMFLTNSHWKZBNH-MRTLOADZSA-N
XLogP5.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-acetyloctadecanoic acid
CID 23455085
7-[(5-hydroxy-6,6-dimethyldecyl)sulfonylamino]heptanoic acid
CID 88805495
(8S,12R)-8-acetyl-12-hydroxytridecanoic acid
CID 129396183
3-pentylnonan-2-one
CID 21290467
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-tetradecyloctadecanedioic acid
CID 57131280
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
2-octyltetradecanedioic acid
CID 21327661
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-decyldecanedioic acid
CID 154173290

Frequently Asked Questions

What is the IUPAC name of (8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid?
The IUPAC name of (8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid (CID 158957743) is (8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid.
What is the SMILES notation for (8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid?
The canonical SMILES for (8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid is CCCCC(C)(C)C(O)CCC[C@@H](CCCCCCC(=O)O)C(C)=O.
What is the InChIKey of (8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid?
The InChIKey is JMFLTNSHWKZBNH-MRTLOADZSA-N. The full InChI is InChI=1S/C21H40O4/c1-5-6-16-21(3,4)19(23)14-11-13-18(17(2)22)12-9-7-8-10-15-20(24)25/h18-19,23H,5-16H2,1-4H3,(H,24,25)/t18-,19?/m1/s1.
What are the key properties of (8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid?
(8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid has a molecular weight of 356.55 g/mol, XLogP of 5.36, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid is sourced from PubChem (CID 158957743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).