9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione

C20H38O4 — CID 176514648

IUPAC9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione
SMILESCCCCCCCC(=O)C(O)(C[C@@H](C)O)C(=O)CCCCCCC
InChIInChI=1S/C20H38O4/c1-4-6-8-10-12-14-18(22)20(24,16-17(3)21)19(23)15-13-11-9-7-5-2/h17,21,24H,4-16H2,1-3H3/t17-/m1/s1
InChIKeyWMHPCVZNVFIQNJ-QGZVFWFLSA-N
MW342.52 g/mol
LogP4.35
Rot. Bonds16

About 9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione

9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione (PubChem CID 176514648) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione.

Molecular Properties

Compound Name9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione
PubChem CID176514648
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione
SMILESCCCCCCCC(=O)C(O)(C[C@@H](C)O)C(=O)CCCCCCC
InChIInChI=1S/C20H38O4/c1-4-6-8-10-12-14-18(22)20(24,16-17(3)21)19(23)15-13-11-9-7-5-2/h17,21,24H,4-16H2,1-3H3/t17-/m1/s1
InChIKeyWMHPCVZNVFIQNJ-QGZVFWFLSA-N
XLogP4.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione?
The IUPAC name of 9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione (CID 176514648) is 9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione.
What is the SMILES notation for 9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione?
The canonical SMILES for 9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione is CCCCCCCC(=O)C(O)(C[C@@H](C)O)C(=O)CCCCCCC.
What is the InChIKey of 9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione?
The InChIKey is WMHPCVZNVFIQNJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H38O4/c1-4-6-8-10-12-14-18(22)20(24,16-17(3)21)19(23)15-13-11-9-7-5-2/h17,21,24H,4-16H2,1-3H3/t17-/m1/s1.
What are the key properties of 9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione?
9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione has a molecular weight of 342.52 g/mol, XLogP of 4.35, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-9-[(2R)-2-hydroxypropyl]heptadecane-8,10-dione is sourced from PubChem (CID 176514648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).