tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate

C17H24O4 — CID 91177366

IUPACtert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate
SMILESCC(C)(C)OC(=O)C(O)C(=O)CCCCc1ccccc1
InChIInChI=1S/C17H24O4/c1-17(2,3)21-16(20)15(19)14(18)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10,15,19H,7-8,11-12H2,1-3H3
InChIKeyZQEQKDBOHRFUIF-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.67
Rot. Bonds7

About tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate

tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate (PubChem CID 91177366) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate
PubChem CID91177366
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nametert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate
SMILESCC(C)(C)OC(=O)C(O)C(=O)CCCCc1ccccc1
InChIInChI=1S/C17H24O4/c1-17(2,3)21-16(20)15(19)14(18)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10,15,19H,7-8,11-12H2,1-3H3
InChIKeyZQEQKDBOHRFUIF-UHFFFAOYSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

tert-butyl 2-methyl-3-oxo-6-phenylhexanoate
CID 139977690
tert-butyl 2-amino-2-(4-phenylbutylamino)acetate
CID 67596863
2-methyl-7-phenylheptan-3-one
CID 13129845
tert-butyl 3-phenylpropyl carbonate
CID 24789021
2-methyl-9-phenylnonan-3-one
CID 58366233
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-2-propan-2-ylhexanoic acid
CID 20658003
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
2,2-dimethyl-7-phenylheptan-3-one
CID 13371233
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
[(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate
CID 58280602
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
tert-butyl N-(5-phenylpentoxy)carbamate
CID 11536449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate?
The IUPAC name of tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate (CID 91177366) is tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate.
What is the SMILES notation for tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate?
The canonical SMILES for tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate is CC(C)(C)OC(=O)C(O)C(=O)CCCCc1ccccc1.
What is the InChIKey of tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate?
The InChIKey is ZQEQKDBOHRFUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-17(2,3)21-16(20)15(19)14(18)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10,15,19H,7-8,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate?
tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate has a molecular weight of 292.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate is sourced from PubChem (CID 91177366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).