benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate

C16H22O4 — CID 10265564

IUPACbenzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate
SMILESCC(C)(C(=O)CCCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22O4/c1-16(2,14(18)10-6-7-11-17)15(19)20-12-13-8-4-3-5-9-13/h3-5,8-9,17H,6-7,10-12H2,1-2H3
InChIKeyHDZDEUKGURONDB-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.49
Rot. Bonds8

About benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate

benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate (PubChem CID 10265564) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate.

Molecular Properties

Compound Namebenzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate
PubChem CID10265564
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namebenzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate
SMILESCC(C)(C(=O)CCCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22O4/c1-16(2,14(18)10-6-7-11-17)15(19)20-12-13-8-4-3-5-9-13/h3-5,8-9,17H,6-7,10-12H2,1-2H3
InChIKeyHDZDEUKGURONDB-UHFFFAOYSA-N
XLogP2.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.49
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

benzyl 5-hydroxypentanoate
CID 19788674
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate
CID 170127579
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl 2,2,4-trihydroxybutanoate
CID 91308618
benzyl 2-amino-2-phenylpropanoate
CID 54322564

Frequently Asked Questions

What is the IUPAC name of benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate?
The IUPAC name of benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate (CID 10265564) is benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate.
What is the SMILES notation for benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate?
The canonical SMILES for benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate is CC(C)(C(=O)CCCCO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate?
The InChIKey is HDZDEUKGURONDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(2,14(18)10-6-7-11-17)15(19)20-12-13-8-4-3-5-9-13/h3-5,8-9,17H,6-7,10-12H2,1-2H3.
What are the key properties of benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate?
benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate has a molecular weight of 278.35 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate is sourced from PubChem (CID 10265564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).