(1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate

C42H56O10 — CID 22152003

IUPAC(1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate
SMILESCCCCCOc1c(OCCCCC)c(OCCCCC)c2c3c(OOC(C)=O)c(OOC(C)=O)ccc3c3ccccc3c2c1OCCCCC
InChIInChI=1S/C42H56O10/c1-7-11-17-25-45-39-36-32-22-16-15-21-31(32)33-23-24-34(51-49-29(5)43)38(52-50-30(6)44)35(33)37(36)40(46-26-18-12-8-2)42(48-28-20-14-10-4)41(39)47-27-19-13-9-3/h15-16,21-24H,7-14,17-20,25-28H2,1-6H3
InChIKeyFKOPFQWQQWWICS-UHFFFAOYSA-N
MW720.90 g/mol
LogP11.14
Rot. Bonds24

About (1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate

(1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate (PubChem CID 22152003) has the molecular formula C42H56O10 and a molecular weight of 720.90 g/mol. Its IUPAC name is (1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate.

Molecular Properties

Compound Name(1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate
PubChem CID22152003
Molecular FormulaC42H56O10
Molecular Weight720.90 g/mol
Exact Mass720.39
IUPAC Name(1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate
SMILESCCCCCOc1c(OCCCCC)c(OCCCCC)c2c3c(OOC(C)=O)c(OOC(C)=O)ccc3c3ccccc3c2c1OCCCCC
InChIInChI=1S/C42H56O10/c1-7-11-17-25-45-39-36-32-22-16-15-21-31(32)33-23-24-34(51-49-29(5)43)38(52-50-30(6)44)35(33)37(36)40(46-26-18-12-8-2)42(48-28-20-14-10-4)41(39)47-27-19-13-9-3/h15-16,21-24H,7-14,17-20,25-28H2,1-6H3
InChIKeyFKOPFQWQQWWICS-UHFFFAOYSA-N
XLogP11.14
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-tetrapentoxytriphenylene
CID 172779931
3-[4,5,6-tripentoxy-2,3-bis(3-prop-2-enoyloxypropoxy)triphenylen-1-yl]oxypropyl prop-2-enoate
CID 54278083
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
9,10-dioctoxyanthracene
CID 21304201
1,4-didodecoxynaphthalene
CID 21304164
(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate
CID 101463698
(10-acetyloxy-1,5-didecoxyanthracen-9-yl) acetate
CID 101463699
1,4-dibutoxynaphthalene
CID 22016411
(4-hexoxy-3-methoxynaphthalen-1-yl) acetate
CID 19873098
12-hexoxy-10-methylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-11-ol
CID 175152122
1-(1-hexoxynaphthalen-2-yl)ethanone
CID 43474263
6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one
CID 172550093

Frequently Asked Questions

What is the IUPAC name of (1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate?
The IUPAC name of (1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate (CID 22152003) is (1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate.
What is the SMILES notation for (1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate?
The canonical SMILES for (1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate is CCCCCOc1c(OCCCCC)c(OCCCCC)c2c3c(OOC(C)=O)c(OOC(C)=O)ccc3c3ccccc3c2c1OCCCCC.
What is the InChIKey of (1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate?
The InChIKey is FKOPFQWQQWWICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56O10/c1-7-11-17-25-45-39-36-32-22-16-15-21-31(32)33-23-24-34(51-49-29(5)43)38(52-50-30(6)44)35(33)37(36)40(46-26-18-12-8-2)42(48-28-20-14-10-4)41(39)47-27-19-13-9-3/h15-16,21-24H,7-14,17-20,25-28H2,1-6H3.
What are the key properties of (1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate?
(1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate has a molecular weight of 720.90 g/mol, XLogP of 11.14, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylperoxy-9,10,11,12-tetrapentoxytriphenylen-2-yl) ethaneperoxoate is sourced from PubChem (CID 22152003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).