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

C68H98O11 — CID 157288768

IUPAC6-[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
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)OC)cc1.C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30O4.C22H42O2.C20H26O5/c1-20(2)26(28)30-19-7-5-4-6-18-29-24-15-10-22(11-16-24)12-17-25(27)23-13-8-21(3)9-14-23;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-16(2)20(22)25-15-7-5-4-6-14-24-18-11-8-17(9-12-18)10-13-19(21)23-3/h8-17H,1,4-7,18-19H2,2-3H3;2,4-20H2,1,3H3;8-13H,1,4-7,14-15H2,2-3H3/b17-12+;;13-10+
InChIKeyBANXIZWAWJSYSU-IOTUBEBXSA-N
MW1091.52 g/mol
LogP17.25
Rot. Bonds41

About 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

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 (PubChem CID 157288768) has the molecular formula C68H98O11 and a molecular weight of 1091.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID157288768
Molecular FormulaC68H98O11
Molecular Weight1091.52 g/mol
Exact Mass1090.71
IUPAC Name6-[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
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)OC)cc1.C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30O4.C22H42O2.C20H26O5/c1-20(2)26(28)30-19-7-5-4-6-18-29-24-15-10-22(11-16-24)12-17-25(27)23-13-8-21(3)9-14-23;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-16(2)20(22)25-15-7-5-4-6-14-24-18-11-8-17(9-12-18)10-13-19(21)23-3/h8-17H,1,4-7,18-19H2,2-3H3;2,4-20H2,1,3H3;8-13H,1,4-7,14-15H2,2-3H3/b17-12+;;13-10+
InChIKeyBANXIZWAWJSYSU-IOTUBEBXSA-N
XLogP17.25
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.52
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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;(4-methylphenyl) 2-methylprop-2-enoate
CID 162076203
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate
CID 67981815
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate
CID 154625004
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)OC)cc1.C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is BANXIZWAWJSYSU-IOTUBEBXSA-N. The full InChI is InChI=1S/C26H30O4.C22H42O2.C20H26O5/c1-20(2)26(28)30-19-7-5-4-6-18-29-24-15-10-22(11-16-24)12-17-25(27)23-13-8-21(3)9-14-23;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-16(2)20(22)25-15-7-5-4-6-14-24-18-11-8-17(9-12-18)10-13-19(21)23-3/h8-17H,1,4-7,18-19H2,2-3H3;2,4-20H2,1,3H3;8-13H,1,4-7,14-15H2,2-3H3/b17-12+;;13-10+.
What are the key properties of 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?
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 has a molecular weight of 1091.52 g/mol, XLogP of 17.25, 41 rotatable bonds, 0 hydrogen bond donors, and 11 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;6-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate is sourced from PubChem (CID 157288768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).