1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one

C21H42O3 — CID 11290828

IUPAC1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one
SMILESCC(C)(CO)CCCCCCC(=O)CCCCCCC(C)(C)CO
InChIInChI=1S/C21H42O3/c1-20(2,17-22)15-11-7-5-9-13-19(24)14-10-6-8-12-16-21(3,4)18-23/h22-23H,5-18H2,1-4H3
InChIKeyHCAHNSOHEXNCTF-UHFFFAOYSA-N
MW342.56 g/mol
LogP5.27
Rot. Bonds16

About 1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one

1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one (PubChem CID 11290828) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one.

Molecular Properties

Compound Name1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one
PubChem CID11290828
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one
SMILESCC(C)(CO)CCCCCCC(=O)CCCCCCC(C)(C)CO
InChIInChI=1S/C21H42O3/c1-20(2,17-22)15-11-7-5-9-13-19(24)14-10-6-8-12-16-21(3,4)18-23/h22-23H,5-18H2,1-4H3
InChIKeyHCAHNSOHEXNCTF-UHFFFAOYSA-N
XLogP5.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.27
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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Frequently Asked Questions

What is the IUPAC name of 1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one?
The IUPAC name of 1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one (CID 11290828) is 1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one.
What is the SMILES notation for 1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one?
The canonical SMILES for 1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one is CC(C)(CO)CCCCCCC(=O)CCCCCCC(C)(C)CO.
What is the InChIKey of 1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one?
The InChIKey is HCAHNSOHEXNCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-20(2,17-22)15-11-7-5-9-13-19(24)14-10-6-8-12-16-21(3,4)18-23/h22-23H,5-18H2,1-4H3.
What are the key properties of 1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one?
1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one has a molecular weight of 342.56 g/mol, XLogP of 5.27, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,17-dihydroxy-2,2,16,16-tetramethylheptadecan-9-one is sourced from PubChem (CID 11290828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).