3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate

C51H66O12 — CID 54278083

IUPAC3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1c(OCCCOC(=O)C=C)c(OCCCCC)c2c3c(OCCCCC)c(OCCCCC)ccc3c3ccccc3c2c1OCCCOC(=O)C=C
InChIInChI=1S/C51H66O12/c1-7-13-18-28-55-40-27-26-39-37-24-16-17-25-38(37)45-46(44(39)47(40)59-29-19-14-8-2)49(60-30-20-15-9-3)51(63-36-23-33-58-43(54)12-6)50(62-35-22-32-57-42(53)11-5)48(45)61-34-21-31-56-41(52)10-4/h10-12,16-17,24-27H,4-9,13-15,18-23,28-36H2,1-3H3
InChIKeyROVNTVXHPKPLKE-UHFFFAOYSA-N
MW871.08 g/mol
LogP11.35
Rot. Bonds33

About 3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate

3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate (PubChem CID 54278083) has the molecular formula C51H66O12 and a molecular weight of 871.08 g/mol. Its IUPAC name is 3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate.

Molecular Properties

Compound Name3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate
PubChem CID54278083
Molecular FormulaC51H66O12
Molecular Weight871.08 g/mol
Exact Mass870.46
IUPAC Name3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1c(OCCCOC(=O)C=C)c(OCCCCC)c2c3c(OCCCCC)c(OCCCCC)ccc3c3ccccc3c2c1OCCCOC(=O)C=C
InChIInChI=1S/C51H66O12/c1-7-13-18-28-55-40-27-26-39-37-24-16-17-25-38(37)45-46(44(39)47(40)59-29-19-14-8-2)49(60-30-20-15-9-3)51(63-36-23-33-58-43(54)12-6)50(62-35-22-32-57-42(53)11-5)48(45)61-34-21-31-56-41(52)10-4/h10-12,16-17,24-27H,4-9,13-15,18-23,28-36H2,1-3H3
InChIKeyROVNTVXHPKPLKE-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-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate with MolForge

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Related Compounds

3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate
CID 18931805
1,2,3,4-tetrapentoxytriphenylene
CID 172779931
(1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate
CID 22152003
butyl prop-2-enoate;1,2-xylene
CID 70409011
6-(1-formylnaphthalen-2-yl)oxyhexyl prop-2-enoate
CID 20798470
styrene;tridecyl prop-2-enoate
CID 70120047
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
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
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259

Frequently Asked Questions

What is the IUPAC name of 3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate?
The IUPAC name of 3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate (CID 54278083) is 3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate.
What is the SMILES notation for 3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate?
The canonical SMILES for 3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate is C=CC(=O)OCCCOc1c(OCCCOC(=O)C=C)c(OCCCCC)c2c3c(OCCCCC)c(OCCCCC)ccc3c3ccccc3c2c1OCCCOC(=O)C=C.
What is the InChIKey of 3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate?
The InChIKey is ROVNTVXHPKPLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66O12/c1-7-13-18-28-55-40-27-26-39-37-24-16-17-25-38(37)45-46(44(39)47(40)59-29-19-14-8-2)49(60-30-20-15-9-3)51(63-36-23-33-58-43(54)12-6)50(62-35-22-32-57-42(53)11-5)48(45)61-34-21-31-56-41(52)10-4/h10-12,16-17,24-27H,4-9,13-15,18-23,28-36H2,1-3H3.
What are the key properties of 3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate?
3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-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-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate is sourced from PubChem (CID 54278083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).