3-benzoyloxy-4,5,5-trimethylhexanoic acid

C16H22O4 — CID 174419659

IUPAC3-benzoyloxy-4,5,5-trimethylhexanoic acid
SMILESCC(C(CC(=O)O)OC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H22O4/c1-11(16(2,3)4)13(10-14(17)18)20-15(19)12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,17,18)
InChIKeySEMBHMJLGNRHPG-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.37
Rot. Bonds5

About 3-benzoyloxy-4,5,5-trimethylhexanoic acid

3-benzoyloxy-4,5,5-trimethylhexanoic acid (PubChem CID 174419659) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-benzoyloxy-4,5,5-trimethylhexanoic acid.

Molecular Properties

Compound Name3-benzoyloxy-4,5,5-trimethylhexanoic acid
PubChem CID174419659
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-benzoyloxy-4,5,5-trimethylhexanoic acid
SMILESCC(C(CC(=O)O)OC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H22O4/c1-11(16(2,3)4)13(10-14(17)18)20-15(19)12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,17,18)
InChIKeySEMBHMJLGNRHPG-UHFFFAOYSA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate
CID 69305022
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
1,1,1-trichloropropan-2-yl benzoate
CID 569862
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium
CID 3035899
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
CID 69304839
[(3S,4S,5R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl] benzoate
CID 118679058
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-4,5,5-trimethylhexanoic acid?
The IUPAC name of 3-benzoyloxy-4,5,5-trimethylhexanoic acid (CID 174419659) is 3-benzoyloxy-4,5,5-trimethylhexanoic acid.
What is the SMILES notation for 3-benzoyloxy-4,5,5-trimethylhexanoic acid?
The canonical SMILES for 3-benzoyloxy-4,5,5-trimethylhexanoic acid is CC(C(CC(=O)O)OC(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of 3-benzoyloxy-4,5,5-trimethylhexanoic acid?
The InChIKey is SEMBHMJLGNRHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11(16(2,3)4)13(10-14(17)18)20-15(19)12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,17,18).
What are the key properties of 3-benzoyloxy-4,5,5-trimethylhexanoic acid?
3-benzoyloxy-4,5,5-trimethylhexanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-4,5,5-trimethylhexanoic acid is sourced from PubChem (CID 174419659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).