ethane-1,2-diol;pentadecane-6,8,10-trione

C17H32O5 — CID 174881154

IUPACethane-1,2-diol;pentadecane-6,8,10-trione
SMILESCCCCCC(=O)CC(=O)CC(=O)CCCCC.OCCO
InChIInChI=1S/C15H26O3.C2H6O2/c1-3-5-7-9-13(16)11-15(18)12-14(17)10-8-6-4-2;3-1-2-4/h3-12H2,1-2H3;3-4H,1-2H2
InChIKeyKCWWQQKLJIIFNW-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.61
Rot. Bonds13

About ethane-1,2-diol;pentadecane-6,8,10-trione

ethane-1,2-diol;pentadecane-6,8,10-trione (PubChem CID 174881154) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethane-1,2-diol;pentadecane-6,8,10-trione.

Molecular Properties

Compound Nameethane-1,2-diol;pentadecane-6,8,10-trione
PubChem CID174881154
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nameethane-1,2-diol;pentadecane-6,8,10-trione
SMILESCCCCCC(=O)CC(=O)CC(=O)CCCCC.OCCO
InChIInChI=1S/C15H26O3.C2H6O2/c1-3-5-7-9-13(16)11-15(18)12-14(17)10-8-6-4-2;3-1-2-4/h3-12H2,1-2H3;3-4H,1-2H2
InChIKeyKCWWQQKLJIIFNW-UHFFFAOYSA-N
XLogP2.61
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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CID 14235516
dodecane-3,5,7-trione
CID 176730741
tetradecane-3,5-dione
CID 140998856
1-hydroxydecan-5-one
CID 11658362
tridecane-2,6,8-trione
CID 154620495
16,18-dioxoheptacosanoic acid
CID 101056958
bis(3-oxooctanoate);propan-1-ol;zirconium(2+)
CID 158072367
ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one
CID 170312287
methyl 3,5-dioxohexadecanoate
CID 11403794
1-hydroxydotriacontan-15-one
CID 71420958
1-hydroxytridecan-7-one
CID 87401341
1-hydroxynonadecan-4-one
CID 91351841

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;pentadecane-6,8,10-trione?
The IUPAC name of ethane-1,2-diol;pentadecane-6,8,10-trione (CID 174881154) is ethane-1,2-diol;pentadecane-6,8,10-trione.
What is the SMILES notation for ethane-1,2-diol;pentadecane-6,8,10-trione?
The canonical SMILES for ethane-1,2-diol;pentadecane-6,8,10-trione is CCCCCC(=O)CC(=O)CC(=O)CCCCC.OCCO.
What is the InChIKey of ethane-1,2-diol;pentadecane-6,8,10-trione?
The InChIKey is KCWWQQKLJIIFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3.C2H6O2/c1-3-5-7-9-13(16)11-15(18)12-14(17)10-8-6-4-2;3-1-2-4/h3-12H2,1-2H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;pentadecane-6,8,10-trione?
ethane-1,2-diol;pentadecane-6,8,10-trione has a molecular weight of 316.44 g/mol, XLogP of 2.61, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;pentadecane-6,8,10-trione is sourced from PubChem (CID 174881154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).