chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid

C14H23ClO6 — CID 174378741

IUPACchloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OC.C=CC(=O)O.C=CC(=O)OCC.CCl
InChIInChI=1S/2C5H8O2.C3H4O2.CH3Cl/c1-4(2)5(6)7-3;1-3-5(6)7-4-2;1-2-3(4)5;1-2/h1H2,2-3H3;3H,1,4H2,2H3;2H,1H2,(H,4,5);1H3
InChIKeyGLDMMLPMOSSEAO-UHFFFAOYSA-N
MW322.79 g/mol
LogP2.58
Rot. Bonds4

About chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid

chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid (PubChem CID 174378741) has the molecular formula C14H23ClO6 and a molecular weight of 322.79 g/mol. Its IUPAC name is chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Namechloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
PubChem CID174378741
Molecular FormulaC14H23ClO6
Molecular Weight322.79 g/mol
Exact Mass322.12
IUPAC Namechloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OC.C=CC(=O)O.C=CC(=O)OCC.CCl
InChIInChI=1S/2C5H8O2.C3H4O2.CH3Cl/c1-4(2)5(6)7-3;1-3-5(6)7-4-2;1-2-3(4)5;1-2/h1H2,2-3H3;3H,1,4H2,2H3;2H,1H2,(H,4,5);1H3
InChIKeyGLDMMLPMOSSEAO-UHFFFAOYSA-N
XLogP2.58
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid?
The IUPAC name of chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid (CID 174378741) is chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid?
The canonical SMILES for chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid is C=C(C)C(=O)OC.C=CC(=O)O.C=CC(=O)OCC.CCl.
What is the InChIKey of chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid?
The InChIKey is GLDMMLPMOSSEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8O2.C3H4O2.CH3Cl/c1-4(2)5(6)7-3;1-3-5(6)7-4-2;1-2-3(4)5;1-2/h1H2,2-3H3;3H,1,4H2,2H3;2H,1H2,(H,4,5);1H3.
What are the key properties of chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid?
chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid has a molecular weight of 322.79 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 174378741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).