methyl benzoate;hydrate

C8H10O3 — CID 141218240

IUPACmethyl benzoate;hydrate
SMILESCOC(=O)c1ccccc1.O
InChIInChI=1S/C8H8O2.H2O/c1-10-8(9)7-5-3-2-4-6-7;/h2-6H,1H3;1H2
InChIKeyLYMOXKKFCUSVNH-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.65
Rot. Bonds1

About methyl benzoate;hydrate

methyl benzoate;hydrate (PubChem CID 141218240) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl benzoate;hydrate.

Molecular Properties

Compound Namemethyl benzoate;hydrate
PubChem CID141218240
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl benzoate;hydrate
SMILESCOC(=O)c1ccccc1.O
InChIInChI=1S/C8H8O2.H2O/c1-10-8(9)7-5-3-2-4-6-7;/h2-6H,1H3;1H2
InChIKeyLYMOXKKFCUSVNH-UHFFFAOYSA-N
XLogP0.65
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl benzoate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 157228504
CID 157228504
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl benzoate azide
CID 161139797
bromobenzene;methyl benzoate
CID 175243928
methyl benzoate;pentane
CID 142510193
methyl benzoate;2-methylpropan-1-ol
CID 69407319
methyl benzoate;propane-1,2,3-triol
CID 141209730
methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate
CID 102180491
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl benzoate;sulfuryl dichloride;toluene
CID 162034075
methane;methyl 4-anilinobenzoate
CID 160948347

Frequently Asked Questions

What is the IUPAC name of methyl benzoate;hydrate?
The IUPAC name of methyl benzoate;hydrate (CID 141218240) is methyl benzoate;hydrate.
What is the SMILES notation for methyl benzoate;hydrate?
The canonical SMILES for methyl benzoate;hydrate is COC(=O)c1ccccc1.O.
What is the InChIKey of methyl benzoate;hydrate?
The InChIKey is LYMOXKKFCUSVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.H2O/c1-10-8(9)7-5-3-2-4-6-7;/h2-6H,1H3;1H2.
What are the key properties of methyl benzoate;hydrate?
methyl benzoate;hydrate has a molecular weight of 154.16 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzoate;hydrate is sourced from PubChem (CID 141218240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).