propyl 5,6-dioxo-6-phenylhexanoate

C15H18O4 — CID 102494312

IUPACpropyl 5,6-dioxo-6-phenylhexanoate
SMILESCCCOC(=O)CCCC(=O)C(=O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-2-11-19-14(17)10-6-9-13(16)15(18)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyLZXBRQMUSKLTBZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.56
Rot. Bonds8

About propyl 5,6-dioxo-6-phenylhexanoate

propyl 5,6-dioxo-6-phenylhexanoate (PubChem CID 102494312) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is propyl 5,6-dioxo-6-phenylhexanoate.

Molecular Properties

Compound Namepropyl 5,6-dioxo-6-phenylhexanoate
PubChem CID102494312
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namepropyl 5,6-dioxo-6-phenylhexanoate
SMILESCCCOC(=O)CCCC(=O)C(=O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-2-11-19-14(17)10-6-9-13(16)15(18)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
InChIKeyLZXBRQMUSKLTBZ-UHFFFAOYSA-N
XLogP2.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
propyl 3-phenoxypropanoate
CID 43389568
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
5-O-naphthalen-1-yl 1-O-propyl pentanedioate
CID 91708094
10-O-(4-phenylphenyl) 1-O-propyl decanedioate
CID 91725705
ethyl 5-phenylhex-5-enoate
CID 146276439
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
bismuthane;propyl pentanoate
CID 174550006
2-phenoxyethyl undecanoate
CID 54508523
2-phenoxyethyl pentadecanoate
CID 21424175

Frequently Asked Questions

What is the IUPAC name of propyl 5,6-dioxo-6-phenylhexanoate?
The IUPAC name of propyl 5,6-dioxo-6-phenylhexanoate (CID 102494312) is propyl 5,6-dioxo-6-phenylhexanoate.
What is the SMILES notation for propyl 5,6-dioxo-6-phenylhexanoate?
The canonical SMILES for propyl 5,6-dioxo-6-phenylhexanoate is CCCOC(=O)CCCC(=O)C(=O)c1ccccc1.
What is the InChIKey of propyl 5,6-dioxo-6-phenylhexanoate?
The InChIKey is LZXBRQMUSKLTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-2-11-19-14(17)10-6-9-13(16)15(18)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3.
What are the key properties of propyl 5,6-dioxo-6-phenylhexanoate?
propyl 5,6-dioxo-6-phenylhexanoate has a molecular weight of 262.31 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5,6-dioxo-6-phenylhexanoate is sourced from PubChem (CID 102494312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).