6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate

C31H38O7 — CID 162076203

IUPAC6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)OC)cc1.C=C(C)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C20H26O5.C11H12O2/c1-16(2)20(22)25-15-7-5-4-6-14-24-18-11-8-17(9-12-18)10-13-19(21)23-3;1-8(2)11(12)13-10-6-4-9(3)5-7-10/h8-13H,1,4-7,14-15H2,2-3H3;4-7H,1H2,2-3H3/b13-10+;
InChIKeyZBSSVHNHWSZEJI-RSGUCCNWSA-N
MW522.64 g/mol
LogP6.41
Rot. Bonds13

About 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate

6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate (PubChem CID 162076203) has the molecular formula C31H38O7 and a molecular weight of 522.64 g/mol. Its IUPAC name is 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate
PubChem CID162076203
Molecular FormulaC31H38O7
Molecular Weight522.64 g/mol
Exact Mass522.26
IUPAC Name6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)OC)cc1.C=C(C)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C20H26O5.C11H12O2/c1-16(2)20(22)25-15-7-5-4-6-14-24-18-11-8-17(9-12-18)10-13-19(21)23-3;1-8(2)11(12)13-10-6-4-9(3)5-7-10/h8-13H,1,4-7,14-15H2,2-3H3;4-7H,1H2,2-3H3/b13-10+;
InChIKeyZBSSVHNHWSZEJI-RSGUCCNWSA-N
XLogP6.41
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 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

6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
CID 157288768
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 159259958
3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate
CID 67981815
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433036
6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433035
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate (CID 162076203) is 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)OC)cc1.C=C(C)C(=O)Oc1ccc(C)cc1.
What is the InChIKey of 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate?
The InChIKey is ZBSSVHNHWSZEJI-RSGUCCNWSA-N. The full InChI is InChI=1S/C20H26O5.C11H12O2/c1-16(2)20(22)25-15-7-5-4-6-14-24-18-11-8-17(9-12-18)10-13-19(21)23-3;1-8(2)11(12)13-10-6-4-9(3)5-7-10/h8-13H,1,4-7,14-15H2,2-3H3;4-7H,1H2,2-3H3/b13-10+;.
What are the key properties of 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate?
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate has a molecular weight of 522.64 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 162076203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).