7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate

C22H30O6 — CID 69118218

IUPAC7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCOC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H30O6/c1-17(2)22(24)28-15-9-7-5-6-8-14-27-21(23)13-11-18-10-12-19(25-3)20(16-18)26-4/h10-13,16H,1,5-9,14-15H2,2-4H3/b13-11+
InChIKeyWBCISBQKWQPUNP-ACCUITESSA-N
MW390.48 g/mol
LogP4.33
Rot. Bonds13

About 7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate

7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate (PubChem CID 69118218) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
PubChem CID69118218
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCOC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H30O6/c1-17(2)22(24)28-15-9-7-5-6-8-14-27-21(23)13-11-18-10-12-19(25-3)20(16-18)26-4/h10-13,16H,1,5-9,14-15H2,2-4H3/b13-11+
InChIKeyWBCISBQKWQPUNP-ACCUITESSA-N
XLogP4.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
CID 123343081
7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 140988185
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021
[4-[(E)-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 90137799
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate?
The IUPAC name of 7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate (CID 69118218) is 7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate.
What is the SMILES notation for 7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate?
The canonical SMILES for 7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCOC(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of 7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate?
The InChIKey is WBCISBQKWQPUNP-ACCUITESSA-N. The full InChI is InChI=1S/C22H30O6/c1-17(2)22(24)28-15-9-7-5-6-8-14-27-21(23)13-11-18-10-12-19(25-3)20(16-18)26-4/h10-13,16H,1,5-9,14-15H2,2-4H3/b13-11+.
What are the key properties of 7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate?
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate has a molecular weight of 390.48 g/mol, XLogP of 4.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate is sourced from PubChem (CID 69118218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).