2-methylpentan-2-yl benzoate;hydrate

C13H20O3 — CID 162320835

IUPAC2-methylpentan-2-yl benzoate;hydrate
SMILESCCCC(C)(C)OC(=O)c1ccccc1.O
InChIInChI=1S/C13H18O2.H2O/c1-4-10-13(2,3)15-12(14)11-8-6-5-7-9-11;/h5-9H,4,10H2,1-3H3;1H2
InChIKeySLXOASBVTLWJDC-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.60
Rot. Bonds4

About 2-methylpentan-2-yl benzoate;hydrate

2-methylpentan-2-yl benzoate;hydrate (PubChem CID 162320835) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-methylpentan-2-yl benzoate;hydrate.

Molecular Properties

Compound Name2-methylpentan-2-yl benzoate;hydrate
PubChem CID162320835
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-methylpentan-2-yl benzoate;hydrate
SMILESCCCC(C)(C)OC(=O)c1ccccc1.O
InChIInChI=1S/C13H18O2.H2O/c1-4-10-13(2,3)15-12(14)11-8-6-5-7-9-11;/h5-9H,4,10H2,1-3H3;1H2
InChIKeySLXOASBVTLWJDC-UHFFFAOYSA-N
XLogP2.60
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methyl-5-phenylpentan-2-yl) benzoate
CID 118040368
2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958
(4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate
CID 142273559
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
CID 162139404
CID 162139404
(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
CID 23125831
[4-[(E)-2-(3,3-dimethyl-4-oxo-4-phenylbutoxy)ethenoxy]-2-methylbutan-2-yl] benzoate
CID 142135793
2-methylpentan-2-yl (E)-3-phenylprop-2-enoate
CID 143882607
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
CID 155301055
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl benzoate;hydrate?
The IUPAC name of 2-methylpentan-2-yl benzoate;hydrate (CID 162320835) is 2-methylpentan-2-yl benzoate;hydrate.
What is the SMILES notation for 2-methylpentan-2-yl benzoate;hydrate?
The canonical SMILES for 2-methylpentan-2-yl benzoate;hydrate is CCCC(C)(C)OC(=O)c1ccccc1.O.
What is the InChIKey of 2-methylpentan-2-yl benzoate;hydrate?
The InChIKey is SLXOASBVTLWJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.H2O/c1-4-10-13(2,3)15-12(14)11-8-6-5-7-9-11;/h5-9H,4,10H2,1-3H3;1H2.
What are the key properties of 2-methylpentan-2-yl benzoate;hydrate?
2-methylpentan-2-yl benzoate;hydrate has a molecular weight of 224.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl benzoate;hydrate is sourced from PubChem (CID 162320835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).