8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid

C26H46O7 — CID 88813454

IUPAC8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid
SMILESCCCC(CCCCCC(CCCCCCC(=O)O)(C(C)=O)C(=O)OC(C)(C)C)OC(C)=O
InChIInChI=1S/C26H46O7/c1-7-15-22(32-21(3)28)16-11-10-14-19-26(20(2)27,24(31)33-25(4,5)6)18-13-9-8-12-17-23(29)30/h22H,7-19H2,1-6H3,(H,29,30)
InChIKeyKSRCLUPQFOILTF-UHFFFAOYSA-N
MW470.65 g/mol
LogP6.01
Rot. Bonds18

About 8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid

8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid (PubChem CID 88813454) has the molecular formula C26H46O7 and a molecular weight of 470.65 g/mol. Its IUPAC name is 8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid.

Molecular Properties

Compound Name8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid
PubChem CID88813454
Molecular FormulaC26H46O7
Molecular Weight470.65 g/mol
Exact Mass470.32
IUPAC Name8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid
SMILESCCCC(CCCCCC(CCCCCCC(=O)O)(C(C)=O)C(=O)OC(C)(C)C)OC(C)=O
InChIInChI=1S/C26H46O7/c1-7-15-22(32-21(3)28)16-11-10-14-19-26(20(2)27,24(31)33-25(4,5)6)18-13-9-8-12-17-23(29)30/h22H,7-19H2,1-6H3,(H,29,30)
InChIKeyKSRCLUPQFOILTF-UHFFFAOYSA-N
XLogP6.01
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate
CID 21317623
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid
CID 21397397
8-carboxyoxyundecanoic acid
CID 11053939
(4S)-4-acetyloxyheptanoic acid
CID 166058872
4-acetyloxynonanoic acid
CID 168891082
21-tetracosanoyloxytetracosanoic acid
CID 133051713
14-tetradecanoyloxyheptadecanoic acid
CID 133048406
7-hexadecanoyloxydecanoic acid
CID 138202190
11-tetradecanoyloxytetradecanoic acid
CID 133048364
13-tetracosanoyloxyhexadecanoic acid
CID 133051623

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid?
The IUPAC name of 8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid (CID 88813454) is 8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid.
What is the SMILES notation for 8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid?
The canonical SMILES for 8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid is CCCC(CCCCCC(CCCCCCC(=O)O)(C(C)=O)C(=O)OC(C)(C)C)OC(C)=O.
What is the InChIKey of 8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid?
The InChIKey is KSRCLUPQFOILTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O7/c1-7-15-22(32-21(3)28)16-11-10-14-19-26(20(2)27,24(31)33-25(4,5)6)18-13-9-8-12-17-23(29)30/h22H,7-19H2,1-6H3,(H,29,30).
What are the key properties of 8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid?
8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid has a molecular weight of 470.65 g/mol, XLogP of 6.01, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid is sourced from PubChem (CID 88813454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).