3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate

C51H66O12 — CID 18931805

IUPAC3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1cc2c(cc1OCCCCC)c1cc(OCCCCC)c(OCCCOC(=O)C=C)cc1c1cc(OCCCOC(=O)C=C)c(OCCCCC)cc21
InChIInChI=1S/C51H66O12/c1-7-13-16-22-55-43-31-37-38-32-44(56-23-17-14-8-2)47(59-26-20-29-62-50(53)11-5)35-41(38)42-36-48(60-27-21-30-63-51(54)12-6)45(57-24-18-15-9-3)33-39(42)40(37)34-46(43)58-25-19-28-61-49(52)10-4/h10-12,31-36H,4-9,13-30H2,1-3H3
InChIKeyBMVUXIQZYWYTMR-UHFFFAOYSA-N
MW871.08 g/mol
LogP11.35
Rot. Bonds33

About 3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate

3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate (PubChem CID 18931805) has the molecular formula C51H66O12 and a molecular weight of 871.08 g/mol. Its IUPAC name is 3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate.

Molecular Properties

Compound Name3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate
PubChem CID18931805
Molecular FormulaC51H66O12
Molecular Weight871.08 g/mol
Exact Mass870.46
IUPAC Name3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1cc2c(cc1OCCCCC)c1cc(OCCCCC)c(OCCCOC(=O)C=C)cc1c1cc(OCCCOC(=O)C=C)c(OCCCCC)cc21
InChIInChI=1S/C51H66O12/c1-7-13-16-22-55-43-31-37-38-32-44(56-23-17-14-8-2)47(59-26-20-29-62-50(53)11-5)35-41(38)42-36-48(60-27-21-30-63-51(54)12-6)45(57-24-18-15-9-3)33-39(42)40(37)34-46(43)58-25-19-28-61-49(52)10-4/h10-12,31-36H,4-9,13-30H2,1-3H3
InChIKeyBMVUXIQZYWYTMR-UHFFFAOYSA-N
XLogP11.35
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.08
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate with MolForge

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Related Compounds

pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
pentyl prop-2-enoate;propyl prop-2-enoate
CID 175293000
pentyl prop-2-enoate;prop-2-enamide
CID 175210545
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168

Frequently Asked Questions

What is the IUPAC name of 3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate?
The IUPAC name of 3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate (CID 18931805) is 3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate.
What is the SMILES notation for 3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate?
The canonical SMILES for 3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate is C=CC(=O)OCCCOc1cc2c(cc1OCCCCC)c1cc(OCCCCC)c(OCCCOC(=O)C=C)cc1c1cc(OCCCOC(=O)C=C)c(OCCCCC)cc21.
What is the InChIKey of 3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate?
The InChIKey is BMVUXIQZYWYTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66O12/c1-7-13-16-22-55-43-31-37-38-32-44(56-23-17-14-8-2)47(59-26-20-29-62-50(53)11-5)35-41(38)42-36-48(60-27-21-30-63-51(54)12-6)45(57-24-18-15-9-3)33-39(42)40(37)34-46(43)58-25-19-28-61-49(52)10-4/h10-12,31-36H,4-9,13-30H2,1-3H3.
What are the key properties of 3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate?
3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate has a molecular weight of 871.08 g/mol, XLogP of 11.35, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate is sourced from PubChem (CID 18931805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).