pentadecane-2,3,6,9,12-pentone

C15H22O5 — CID 164738969

IUPACpentadecane-2,3,6,9,12-pentone
SMILESCCCC(=O)CCC(=O)CCC(=O)CCC(=O)C(C)=O
InChIInChI=1S/C15H22O5/c1-3-4-12(17)5-6-13(18)7-8-14(19)9-10-15(20)11(2)16/h3-10H2,1-2H3
InChIKeyCMOHMCDBIFWHSF-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.99
Rot. Bonds12

About pentadecane-2,3,6,9,12-pentone

pentadecane-2,3,6,9,12-pentone (PubChem CID 164738969) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is pentadecane-2,3,6,9,12-pentone.

Molecular Properties

Compound Namepentadecane-2,3,6,9,12-pentone
PubChem CID164738969
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namepentadecane-2,3,6,9,12-pentone
SMILESCCCC(=O)CCC(=O)CCC(=O)CCC(=O)C(C)=O
InChIInChI=1S/C15H22O5/c1-3-4-12(17)5-6-13(18)7-8-14(19)9-10-15(20)11(2)16/h3-10H2,1-2H3
InChIKeyCMOHMCDBIFWHSF-UHFFFAOYSA-N
XLogP1.99
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 162017929
neodymium;pentane-2,3-dione
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pentane-2,3-dione;vanadium
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CID 161186115
CID 161186115
CID 153300959
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Frequently Asked Questions

What is the IUPAC name of pentadecane-2,3,6,9,12-pentone?
The IUPAC name of pentadecane-2,3,6,9,12-pentone (CID 164738969) is pentadecane-2,3,6,9,12-pentone.
What is the SMILES notation for pentadecane-2,3,6,9,12-pentone?
The canonical SMILES for pentadecane-2,3,6,9,12-pentone is CCCC(=O)CCC(=O)CCC(=O)CCC(=O)C(C)=O.
What is the InChIKey of pentadecane-2,3,6,9,12-pentone?
The InChIKey is CMOHMCDBIFWHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-3-4-12(17)5-6-13(18)7-8-14(19)9-10-15(20)11(2)16/h3-10H2,1-2H3.
What are the key properties of pentadecane-2,3,6,9,12-pentone?
pentadecane-2,3,6,9,12-pentone has a molecular weight of 282.34 g/mol, XLogP of 1.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecane-2,3,6,9,12-pentone is sourced from PubChem (CID 164738969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).