3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate

C18H22O6 — CID 70289530

IUPAC3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)/C=C/c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H22O6/c1-13(2)18(20)24-9-5-8-23-17(19)7-6-14-10-15(21-3)12-16(11-14)22-4/h6-7,10-12H,1,5,8-9H2,2-4H3/b7-6+
InChIKeyCZQWZTGKIOTTTM-VOTSOKGWSA-N
MW334.37 g/mol
LogP2.77
Rot. Bonds9

About 3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate

3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate (PubChem CID 70289530) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
PubChem CID70289530
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)/C=C/c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H22O6/c1-13(2)18(20)24-9-5-8-23-17(19)7-6-14-10-15(21-3)12-16(11-14)22-4/h6-7,10-12H,1,5,8-9H2,2-4H3/b7-6+
InChIKeyCZQWZTGKIOTTTM-VOTSOKGWSA-N
XLogP2.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.77
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

6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70288999
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70290323
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
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
2-[(E)-3-(3-cyanophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 70288990
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
cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664719

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate?
The IUPAC name of 3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate (CID 70289530) is 3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOC(=O)/C=C/c1cc(OC)cc(OC)c1.
What is the InChIKey of 3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate?
The InChIKey is CZQWZTGKIOTTTM-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H22O6/c1-13(2)18(20)24-9-5-8-23-17(19)7-6-14-10-15(21-3)12-16(11-14)22-4/h6-7,10-12H,1,5,8-9H2,2-4H3/b7-6+.
What are the key properties of 3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate?
3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate has a molecular weight of 334.37 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 70289530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).