butyl 2-[(3-methylphenyl)methyl]prop-2-enoate

C15H20O2 — CID 62707188

IUPACbutyl 2-[(3-methylphenyl)methyl]prop-2-enoate
SMILESC=C(Cc1cccc(C)c1)C(=O)OCCCC
InChIInChI=1S/C15H20O2/c1-4-5-9-17-15(16)13(3)11-14-8-6-7-12(2)10-14/h6-8,10H,3-5,9,11H2,1-2H3
InChIKeyPBMAHTXGXUIDDP-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.44
Rot. Bonds6

About butyl 2-[(3-methylphenyl)methyl]prop-2-enoate

butyl 2-[(3-methylphenyl)methyl]prop-2-enoate (PubChem CID 62707188) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is butyl 2-[(3-methylphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-[(3-methylphenyl)methyl]prop-2-enoate
PubChem CID62707188
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Namebutyl 2-[(3-methylphenyl)methyl]prop-2-enoate
SMILESC=C(Cc1cccc(C)c1)C(=O)OCCCC
InChIInChI=1S/C15H20O2/c1-4-5-9-17-15(16)13(3)11-14-8-6-7-12(2)10-14/h6-8,10H,3-5,9,11H2,1-2H3
InChIKeyPBMAHTXGXUIDDP-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3-methylphenyl)methyl]prop-2-enoate?
The IUPAC name of butyl 2-[(3-methylphenyl)methyl]prop-2-enoate (CID 62707188) is butyl 2-[(3-methylphenyl)methyl]prop-2-enoate.
What is the SMILES notation for butyl 2-[(3-methylphenyl)methyl]prop-2-enoate?
The canonical SMILES for butyl 2-[(3-methylphenyl)methyl]prop-2-enoate is C=C(Cc1cccc(C)c1)C(=O)OCCCC.
What is the InChIKey of butyl 2-[(3-methylphenyl)methyl]prop-2-enoate?
The InChIKey is PBMAHTXGXUIDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-4-5-9-17-15(16)13(3)11-14-8-6-7-12(2)10-14/h6-8,10H,3-5,9,11H2,1-2H3.
What are the key properties of butyl 2-[(3-methylphenyl)methyl]prop-2-enoate?
butyl 2-[(3-methylphenyl)methyl]prop-2-enoate has a molecular weight of 232.32 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3-methylphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 62707188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).