16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate

C52H80O8 — CID 162851659

IUPAC16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
SMILESCOc1ccc(C=CC(=O)OCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)C=Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C52H80O8/c1-56-48-37-31-46(32-38-48)35-41-51(54)59-44-28-24-20-16-12-8-4-3-7-11-15-19-23-27-43-58-50(53)30-26-22-18-14-10-6-5-9-13-17-21-25-29-45-60-52(55)42-36-47-33-39-49(57-2)40-34-47/h31-42H,3-30,43-45H2,1-2H3
InChIKeyRTEUGYKREJUHND-UHFFFAOYSA-N
MW833.20 g/mol
LogP13.98
Rot. Bonds39

About 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate

16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate (PubChem CID 162851659) has the molecular formula C52H80O8 and a molecular weight of 833.20 g/mol. Its IUPAC name is 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate.

Molecular Properties

Compound Name16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
PubChem CID162851659
Molecular FormulaC52H80O8
Molecular Weight833.20 g/mol
Exact Mass832.59
IUPAC Name16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
SMILESCOc1ccc(C=CC(=O)OCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)C=Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C52H80O8/c1-56-48-37-31-46(32-38-48)35-41-51(54)59-44-28-24-20-16-12-8-4-3-7-11-15-19-23-27-43-58-50(53)30-26-22-18-14-10-6-5-9-13-17-21-25-29-45-60-52(55)42-36-47-33-39-49(57-2)40-34-47/h31-42H,3-30,43-45H2,1-2H3
InChIKeyRTEUGYKREJUHND-UHFFFAOYSA-N
XLogP13.98
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.20
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate with MolForge

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Related Compounds

butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 100917126
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 175106666
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
pentyl (E)-3-(4-methoxyphenyl)prop-2-enoate;tetrapentacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153-heptaheptacontayne
CID 163634936

Frequently Asked Questions

What is the IUPAC name of 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate?
The IUPAC name of 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate (CID 162851659) is 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate.
What is the SMILES notation for 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate?
The canonical SMILES for 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate is COc1ccc(C=CC(=O)OCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCOC(=O)C=Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate?
The InChIKey is RTEUGYKREJUHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H80O8/c1-56-48-37-31-46(32-38-48)35-41-51(54)59-44-28-24-20-16-12-8-4-3-7-11-15-19-23-27-43-58-50(53)30-26-22-18-14-10-6-5-9-13-17-21-25-29-45-60-52(55)42-36-47-33-39-49(57-2)40-34-47/h31-42H,3-30,43-45H2,1-2H3.
What are the key properties of 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate?
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate has a molecular weight of 833.20 g/mol, XLogP of 13.98, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate is sourced from PubChem (CID 162851659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).