9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione

C19H34O5 — CID 163468162

IUPAC9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione
SMILESCCC(=O)C(CCCCC(O)CCC(=O)CCCOC)CC(C)=O
InChIInChI=1S/C19H34O5/c1-4-19(23)16(14-15(2)20)8-5-6-9-17(21)11-12-18(22)10-7-13-24-3/h16-17,21H,4-14H2,1-3H3
InChIKeyARXIUZPUFJNEPH-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.26
Rot. Bonds16

About 9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione

9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione (PubChem CID 163468162) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is 9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione.

Molecular Properties

Compound Name9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione
PubChem CID163468162
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione
SMILESCCC(=O)C(CCCCC(O)CCC(=O)CCCOC)CC(C)=O
InChIInChI=1S/C19H34O5/c1-4-19(23)16(14-15(2)20)8-5-6-9-17(21)11-12-18(22)10-7-13-24-3/h16-17,21H,4-14H2,1-3H3
InChIKeyARXIUZPUFJNEPH-UHFFFAOYSA-N
XLogP3.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione?
The IUPAC name of 9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione (CID 163468162) is 9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione.
What is the SMILES notation for 9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione?
The canonical SMILES for 9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione is CCC(=O)C(CCCCC(O)CCC(=O)CCCOC)CC(C)=O.
What is the InChIKey of 9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione?
The InChIKey is ARXIUZPUFJNEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5/c1-4-19(23)16(14-15(2)20)8-5-6-9-17(21)11-12-18(22)10-7-13-24-3/h16-17,21H,4-14H2,1-3H3.
What are the key properties of 9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione?
9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione has a molecular weight of 342.48 g/mol, XLogP of 3.26, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-15-methoxy-4-propanoylpentadecane-2,12-dione is sourced from PubChem (CID 163468162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).