methyl 3-benzyl-2-methylpenta-2,4-dienoate

C14H16O2 — CID 174507685

IUPACmethyl 3-benzyl-2-methylpenta-2,4-dienoate
SMILESC=CC(Cc1ccccc1)=C(C)C(=O)OC
InChIInChI=1S/C14H16O2/c1-4-13(11(2)14(15)16-3)10-12-8-6-5-7-9-12/h4-9H,1,10H2,2-3H3
InChIKeyNLRKZRZLPDBITD-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.90
Rot. Bonds4

About methyl 3-benzyl-2-methylpenta-2,4-dienoate

methyl 3-benzyl-2-methylpenta-2,4-dienoate (PubChem CID 174507685) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 3-benzyl-2-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 3-benzyl-2-methylpenta-2,4-dienoate
PubChem CID174507685
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Namemethyl 3-benzyl-2-methylpenta-2,4-dienoate
SMILESC=CC(Cc1ccccc1)=C(C)C(=O)OC
InChIInChI=1S/C14H16O2/c1-4-13(11(2)14(15)16-3)10-12-8-6-5-7-9-12/h4-9H,1,10H2,2-3H3
InChIKeyNLRKZRZLPDBITD-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-benzyl-2-methylpenta-2,4-dienoate 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

methyl 2-benzylprop-2-enoate
CID 575761
but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid
CID 174894850
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
2,3-bis(ethenyl)penta-2,4-dienylbenzene
CID 142535288
methyl 3-ethyl-2-methyl-5-phenylpenta-2,4-dienoate
CID 174309939
CID 172801156
CID 172801156
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548
ethenyl acetate;2-phenylacetic acid
CID 158502406
methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
CID 10868261
3-methyl-4-phenylbut-2-enoic acid
CID 22414
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
benzene;1-phenylpropan-2-one
CID 21430852

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-2-methylpenta-2,4-dienoate?
The IUPAC name of methyl 3-benzyl-2-methylpenta-2,4-dienoate (CID 174507685) is methyl 3-benzyl-2-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl 3-benzyl-2-methylpenta-2,4-dienoate?
The canonical SMILES for methyl 3-benzyl-2-methylpenta-2,4-dienoate is C=CC(Cc1ccccc1)=C(C)C(=O)OC.
What is the InChIKey of methyl 3-benzyl-2-methylpenta-2,4-dienoate?
The InChIKey is NLRKZRZLPDBITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-13(11(2)14(15)16-3)10-12-8-6-5-7-9-12/h4-9H,1,10H2,2-3H3.
What are the key properties of methyl 3-benzyl-2-methylpenta-2,4-dienoate?
methyl 3-benzyl-2-methylpenta-2,4-dienoate has a molecular weight of 216.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-2-methylpenta-2,4-dienoate is sourced from PubChem (CID 174507685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).