methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate

C17H22O2 — CID 102485745

IUPACmethyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate
SMILESC/C=C/C(C)C(C/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C17H22O2/c1-4-9-14(2)16(17(18)19-3)13-8-12-15-10-6-5-7-11-15/h4-12,14,16H,13H2,1-3H3/b9-4+,12-8+
InChIKeyXFWPROOIWFLNSX-FMQHCKNKSA-N
MW258.36 g/mol
LogP4.09
Rot. Bonds6

About methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate

methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate (PubChem CID 102485745) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate
PubChem CID102485745
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Namemethyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate
SMILESC/C=C/C(C)C(C/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C17H22O2/c1-4-9-14(2)16(17(18)19-3)13-8-12-15-10-6-5-7-11-15/h4-12,14,16H,13H2,1-3H3/b9-4+,12-8+
InChIKeyXFWPROOIWFLNSX-FMQHCKNKSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-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

dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate
CID 57271011
methyl 2-(3-phenylprop-2-enylamino)propanoate
CID 78989064
(1E,5E)-1-phenylhepta-1,5-dien-4-ol
CID 100975516
5-phenylpent-4-en-2-yl carbamate
CID 175428401
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
(E)-5-phenylpent-4-en-2-amine
CID 55254237
methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate
CID 69305030
methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate
CID 164887967
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 134882450
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate?
The IUPAC name of methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate (CID 102485745) is methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate.
What is the SMILES notation for methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate?
The canonical SMILES for methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate is C/C=C/C(C)C(C/C=C/c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate?
The InChIKey is XFWPROOIWFLNSX-FMQHCKNKSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-9-14(2)16(17(18)19-3)13-8-12-15-10-6-5-7-11-15/h4-12,14,16H,13H2,1-3H3/b9-4+,12-8+.
What are the key properties of methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate?
methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate has a molecular weight of 258.36 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate is sourced from PubChem (CID 102485745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).