5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione

C15H26O6 — CID 19981195

IUPAC5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione
SMILESCCCC(=O)C(O)(CO)C(O)(C(=O)CCC)C(=O)CCC
InChIInChI=1S/C15H26O6/c1-4-7-11(17)14(20,10-16)15(21,12(18)8-5-2)13(19)9-6-3/h16,20-21H,4-10H2,1-3H3
InChIKeyFKOHPWXMJNLOTD-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.55
Rot. Bonds11

About 5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione

5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione (PubChem CID 19981195) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione.

Molecular Properties

Compound Name5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione
PubChem CID19981195
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione
SMILESCCCC(=O)C(O)(CO)C(O)(C(=O)CCC)C(=O)CCC
InChIInChI=1S/C15H26O6/c1-4-7-11(17)14(20,10-16)15(21,12(18)8-5-2)13(19)9-6-3/h16,20-21H,4-10H2,1-3H3
InChIKeyFKOHPWXMJNLOTD-UHFFFAOYSA-N
XLogP0.55
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione?
The IUPAC name of 5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione (CID 19981195) is 5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione.
What is the SMILES notation for 5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione?
The canonical SMILES for 5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione is CCCC(=O)C(O)(CO)C(O)(C(=O)CCC)C(=O)CCC.
What is the InChIKey of 5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione?
The InChIKey is FKOHPWXMJNLOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-4-7-11(17)14(20,10-16)15(21,12(18)8-5-2)13(19)9-6-3/h16,20-21H,4-10H2,1-3H3.
What are the key properties of 5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione?
5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione has a molecular weight of 302.37 g/mol, XLogP of 0.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione is sourced from PubChem (CID 19981195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).