methyl 5-hydroxy-3-oxo-7-phenylheptanoate

C14H18O4 — CID 10467281

IUPACmethyl 5-hydroxy-3-oxo-7-phenylheptanoate
SMILESCOC(=O)CC(=O)CC(O)CCc1ccccc1
InChIInChI=1S/C14H18O4/c1-18-14(17)10-13(16)9-12(15)8-7-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3
InChIKeyORYWVHWPCOSDCJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.50
Rot. Bonds7

About methyl 5-hydroxy-3-oxo-7-phenylheptanoate

methyl 5-hydroxy-3-oxo-7-phenylheptanoate (PubChem CID 10467281) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 5-hydroxy-3-oxo-7-phenylheptanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-3-oxo-7-phenylheptanoate
PubChem CID10467281
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 5-hydroxy-3-oxo-7-phenylheptanoate
SMILESCOC(=O)CC(=O)CC(O)CCc1ccccc1
InChIInChI=1S/C14H18O4/c1-18-14(17)10-13(16)9-12(15)8-7-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3
InChIKeyORYWVHWPCOSDCJ-UHFFFAOYSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl alpha-benzylacetoacetate
CID 246929
Tetrahydro-2,2-dimethyl-4-phenyl-2H-pyran-4-acetic acid
CID 2877764
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
3-Hydroxy-5-oxo-7-phenyl-heptanoic acid
CID 44303431
(R)-3-Hydroxy-5-phenylpentanoic acid
CID 11106233
(E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one
CID 25194995
5-Hydroxy-1-phenyldecan-3-one
CID 57397938
5-Hydroxy-1-phenyldodecan-3-one
CID 137432120
Ethyl 3-oxo-5-phenylpentanoate
CID 61162
CP-83101
CID 6438614
tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentanoate
CID 11065778
8-Acetyl-12-hydroxy-14-phenyltetradecanoic acid
CID 90673282

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-3-oxo-7-phenylheptanoate?
The IUPAC name of methyl 5-hydroxy-3-oxo-7-phenylheptanoate (CID 10467281) is methyl 5-hydroxy-3-oxo-7-phenylheptanoate.
What is the SMILES notation for methyl 5-hydroxy-3-oxo-7-phenylheptanoate?
The canonical SMILES for methyl 5-hydroxy-3-oxo-7-phenylheptanoate is COC(=O)CC(=O)CC(O)CCc1ccccc1.
What is the InChIKey of methyl 5-hydroxy-3-oxo-7-phenylheptanoate?
The InChIKey is ORYWVHWPCOSDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-18-14(17)10-13(16)9-12(15)8-7-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3.
What are the key properties of methyl 5-hydroxy-3-oxo-7-phenylheptanoate?
methyl 5-hydroxy-3-oxo-7-phenylheptanoate has a molecular weight of 250.29 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-3-oxo-7-phenylheptanoate is sourced from PubChem (CID 10467281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).