[4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate

C16H18O2 — CID 126523851

IUPAC[4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C/C=C(\CC)c1ccc(OC(=O)C(=C)C)cc1
InChIInChI=1S/C16H18O2/c1-5-7-13(6-2)14-8-10-15(11-9-14)18-16(17)12(3)4/h5,7-11H,1,3,6H2,2,4H3/b13-7+
InChIKeyXWFSCTKOUCLWSD-NTUHNPAUSA-N
MW242.32 g/mol
LogP4.15
Rot. Bonds5

About [4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate

[4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 126523851) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is [4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate
PubChem CID126523851
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name[4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C/C=C(\CC)c1ccc(OC(=O)C(=C)C)cc1
InChIInChI=1S/C16H18O2/c1-5-7-13(6-2)14-8-10-15(11-9-14)18-16(17)12(3)4/h5,7-11H,1,3,6H2,2,4H3/b13-7+
InChIKeyXWFSCTKOUCLWSD-NTUHNPAUSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate 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

[4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate
CID 137428614
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate
CID 123558143
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-(4-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 67394366
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 156522744
[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
CID 89002964

Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate (CID 126523851) is [4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate is C=C/C=C(\CC)c1ccc(OC(=O)C(=C)C)cc1.
What is the InChIKey of [4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is XWFSCTKOUCLWSD-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H18O2/c1-5-7-13(6-2)14-8-10-15(11-9-14)18-16(17)12(3)4/h5,7-11H,1,3,6H2,2,4H3/b13-7+.
What are the key properties of [4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate?
[4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 242.32 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126523851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).