butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid

C25H35ClO6 — CID 6452624

IUPACbutyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)OCC.C=CC(=O)OCCCC.C=Cc1ccccc1CCl
InChIInChI=1S/C9H9Cl.C7H12O2.C5H8O2.C4H6O2/c1-2-8-5-3-4-6-9(8)7-10;1-3-5-6-9-7(8)4-2;1-3-5(6)7-4-2;1-3(2)4(5)6/h2-6H,1,7H2;4H,2-3,5-6H2,1H3;3H,1,4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyBUUREDCLMCFWIM-UHFFFAOYSA-N
MW467.00 g/mol
LogP5.97
Rot. Bonds9

About butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid

butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 6452624) has the molecular formula C25H35ClO6 and a molecular weight of 467.00 g/mol. Its IUPAC name is butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebutyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid
PubChem CID6452624
Molecular FormulaC25H35ClO6
Molecular Weight467.00 g/mol
Exact Mass466.21
IUPAC Namebutyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)OCC.C=CC(=O)OCCCC.C=Cc1ccccc1CCl
InChIInChI=1S/C9H9Cl.C7H12O2.C5H8O2.C4H6O2/c1-2-8-5-3-4-6-9(8)7-10;1-3-5-6-9-7(8)4-2;1-3-5(6)7-4-2;1-3(2)4(5)6/h2-6H,1,7H2;4H,2-3,5-6H2,1H3;3H,1,4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyBUUREDCLMCFWIM-UHFFFAOYSA-N
XLogP5.97
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.00
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid 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

1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid
CID 87530840
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
butyl prop-2-enoate;1,2-xylene
CID 70409011
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene
CID 160851195
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
butyl prop-2-enoate;ethenyl acetate;2-methylprop-2-enoic acid
CID 159202277
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid (CID 6452624) is butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CC(=O)OCC.C=CC(=O)OCCCC.C=Cc1ccccc1CCl.
What is the InChIKey of butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is BUUREDCLMCFWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl.C7H12O2.C5H8O2.C4H6O2/c1-2-8-5-3-4-6-9(8)7-10;1-3-5-6-9-7(8)4-2;1-3-5(6)7-4-2;1-3(2)4(5)6/h2-6H,1,7H2;4H,2-3,5-6H2,1H3;3H,1,4H2,2H3;1H2,2H3,(H,5,6).
What are the key properties of butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid?
butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 467.00 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;1-(chloromethyl)-2-ethenylbenzene;ethyl prop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 6452624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).