8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid

C21H37ClO5 — CID 21397397

IUPAC8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid
SMILESCCCCCC(CCCC(Cl)(CCCCCCC(=O)O)C(C)=O)OC(C)=O
InChIInChI=1S/C21H37ClO5/c1-4-5-8-12-19(27-18(3)24)13-11-16-21(22,17(2)23)15-10-7-6-9-14-20(25)26/h19H,4-16H2,1-3H3,(H,25,26)
InChIKeyVRBZSEOZJMDHFV-UHFFFAOYSA-N
MW404.98 g/mol
LogP5.66
Rot. Bonds17

About 8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid

8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid (PubChem CID 21397397) has the molecular formula C21H37ClO5 and a molecular weight of 404.98 g/mol. Its IUPAC name is 8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid.

Molecular Properties

Compound Name8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid
PubChem CID21397397
Molecular FormulaC21H37ClO5
Molecular Weight404.98 g/mol
Exact Mass404.23
IUPAC Name8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid
SMILESCCCCCC(CCCC(Cl)(CCCCCCC(=O)O)C(C)=O)OC(C)=O
InChIInChI=1S/C21H37ClO5/c1-4-5-8-12-19(27-18(3)24)13-11-16-21(22,17(2)23)15-10-7-6-9-14-20(25)26/h19H,4-16H2,1-3H3,(H,25,26)
InChIKeyVRBZSEOZJMDHFV-UHFFFAOYSA-N
XLogP5.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.98
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
4-acetyloxynonanoic acid
CID 168891082
8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid
CID 88813454
(13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid
CID 138304511
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932
9-hexadecanoyloxydocosanoic acid
CID 133048909
6-tetracosanoyloxytetracosanoic acid
CID 133051698

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid?
The IUPAC name of 8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid (CID 21397397) is 8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid.
What is the SMILES notation for 8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid?
The canonical SMILES for 8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid is CCCCCC(CCCC(Cl)(CCCCCCC(=O)O)C(C)=O)OC(C)=O.
What is the InChIKey of 8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid?
The InChIKey is VRBZSEOZJMDHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClO5/c1-4-5-8-12-19(27-18(3)24)13-11-16-21(22,17(2)23)15-10-7-6-9-14-20(25)26/h19H,4-16H2,1-3H3,(H,25,26).
What are the key properties of 8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid?
8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid has a molecular weight of 404.98 g/mol, XLogP of 5.66, 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-8-chloroheptadecanoic acid is sourced from PubChem (CID 21397397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).