methanol;prop-2-enoic acid;propyl benzoate

C16H28O7 — CID 141098726

IUPACmethanol;prop-2-enoic acid;propyl benzoate
SMILESC=CC(=O)O.CCCOC(=O)c1ccccc1.CO.CO.CO
InChIInChI=1S/C10H12O2.C3H4O2.3CH4O/c1-2-8-12-10(11)9-6-4-3-5-7-9;1-2-3(4)5;3*1-2/h3-7H,2,8H2,1H3;2H,1H2,(H,4,5);3*2H,1H3
InChIKeyUUUFJAIDVRHFFV-UHFFFAOYSA-N
MW332.39 g/mol
LogP1.34
Rot. Bonds4

About methanol;prop-2-enoic acid;propyl benzoate

methanol;prop-2-enoic acid;propyl benzoate (PubChem CID 141098726) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is methanol;prop-2-enoic acid;propyl benzoate.

Molecular Properties

Compound Namemethanol;prop-2-enoic acid;propyl benzoate
PubChem CID141098726
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Namemethanol;prop-2-enoic acid;propyl benzoate
SMILESC=CC(=O)O.CCCOC(=O)c1ccccc1.CO.CO.CO
InChIInChI=1S/C10H12O2.C3H4O2.3CH4O/c1-2-8-12-10(11)9-6-4-3-5-7-9;1-2-3(4)5;3*1-2/h3-7H,2,8H2,1H3;2H,1H2,(H,4,5);3*2H,1H3
InChIKeyUUUFJAIDVRHFFV-UHFFFAOYSA-N
XLogP1.34
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl acetate;propyl benzoate
CID 123140515
prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate
CID 174655836
methanol;pentyl benzoate
CID 175222419
(111C)butyl benzoate
CID 11994383
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
2-benzoyloxyethyl benzoate;ethene
CID 67969171
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
prop-1-ene;propyl 4-hydroxybenzoate
CID 67107873
hexyl benzoate
CID 23235
4-prop-2-enoyloxyhexyl benzoate
CID 175019274
benzene-1,2-diol;propyl 4-hydroxybenzoate
CID 70157897

Frequently Asked Questions

What is the IUPAC name of methanol;prop-2-enoic acid;propyl benzoate?
The IUPAC name of methanol;prop-2-enoic acid;propyl benzoate (CID 141098726) is methanol;prop-2-enoic acid;propyl benzoate.
What is the SMILES notation for methanol;prop-2-enoic acid;propyl benzoate?
The canonical SMILES for methanol;prop-2-enoic acid;propyl benzoate is C=CC(=O)O.CCCOC(=O)c1ccccc1.CO.CO.CO.
What is the InChIKey of methanol;prop-2-enoic acid;propyl benzoate?
The InChIKey is UUUFJAIDVRHFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C3H4O2.3CH4O/c1-2-8-12-10(11)9-6-4-3-5-7-9;1-2-3(4)5;3*1-2/h3-7H,2,8H2,1H3;2H,1H2,(H,4,5);3*2H,1H3.
What are the key properties of methanol;prop-2-enoic acid;propyl benzoate?
methanol;prop-2-enoic acid;propyl benzoate has a molecular weight of 332.39 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;prop-2-enoic acid;propyl benzoate is sourced from PubChem (CID 141098726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).