chloromethane;prop-2-enyl propanoate

C7H13ClO2 — CID 174815872

IUPACchloromethane;prop-2-enyl propanoate
SMILESC=CCOC(=O)CC.CCl
InChIInChI=1S/C6H10O2.CH3Cl/c1-3-5-8-6(7)4-2;1-2/h3H,1,4-5H2,2H3;1H3
InChIKeyXELBWPNODSPLSX-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.98
Rot. Bonds3

About chloromethane;prop-2-enyl propanoate

chloromethane;prop-2-enyl propanoate (PubChem CID 174815872) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is chloromethane;prop-2-enyl propanoate.

Molecular Properties

Compound Namechloromethane;prop-2-enyl propanoate
PubChem CID174815872
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Namechloromethane;prop-2-enyl propanoate
SMILESC=CCOC(=O)CC.CCl
InChIInChI=1S/C6H10O2.CH3Cl/c1-3-5-8-6(7)4-2;1-2/h3H,1,4-5H2,2H3;1H3
InChIKeyXELBWPNODSPLSX-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;prop-2-enyl propanoate
CID 87729437
propan-2-one;prop-2-enyl propanoate
CID 174904905
penta-2,4-dienyl propanoate
CID 54073728
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
chloroethene;propyl propanoate
CID 174975426
butan-2-one;prop-2-enyl acetate
CID 118347758
prop-2-enyl 2-methylidenebutanoate
CID 12684713
azane;prop-2-enyl but-3-enoate
CID 88514758
magnesium;bis(prop-2-enyl) propanedioate;hydride
CID 173327866
ethyl-(2-oxo-2-prop-2-enoxyethyl)azanium;hydrobromide
CID 126957277
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122

Frequently Asked Questions

What is the IUPAC name of chloromethane;prop-2-enyl propanoate?
The IUPAC name of chloromethane;prop-2-enyl propanoate (CID 174815872) is chloromethane;prop-2-enyl propanoate.
What is the SMILES notation for chloromethane;prop-2-enyl propanoate?
The canonical SMILES for chloromethane;prop-2-enyl propanoate is C=CCOC(=O)CC.CCl.
What is the InChIKey of chloromethane;prop-2-enyl propanoate?
The InChIKey is XELBWPNODSPLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.CH3Cl/c1-3-5-8-6(7)4-2;1-2/h3H,1,4-5H2,2H3;1H3.
What are the key properties of chloromethane;prop-2-enyl propanoate?
chloromethane;prop-2-enyl propanoate has a molecular weight of 164.63 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;prop-2-enyl propanoate is sourced from PubChem (CID 174815872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).