[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate

C56H82O5 — CID 175108570

IUPAC[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OC(CCCCCCCC)CCCCCCCCC)ccc12
InChIInChI=1S/C56H82O5/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-26-29-34-43-59-56(58)50-38-33-32-37-49(50)55-51-41-39-46(57)44-53(51)61-54-45-48(40-42-52(54)55)60-47(35-30-27-15-12-9-6-3)36-31-28-25-14-11-8-5-2/h19-20,32-33,37-42,44-45,47H,4-18,21-31,34-36,43H2,1-3H3/b20-19-
InChIKeyKPMPKDMCNNMEKW-VXPUYCOJSA-N
MW835.27 g/mol
LogP17.40
Rot. Bonds35

About [(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate

[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate (PubChem CID 175108570) has the molecular formula C56H82O5 and a molecular weight of 835.27 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate
PubChem CID175108570
Molecular FormulaC56H82O5
Molecular Weight835.27 g/mol
Exact Mass834.62
IUPAC Name[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OC(CCCCCCCC)CCCCCCCCC)ccc12
InChIInChI=1S/C56H82O5/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-26-29-34-43-59-56(58)50-38-33-32-37-49(50)55-51-41-39-46(57)44-53(51)61-54-45-48(40-42-52(54)55)60-47(35-30-27-15-12-9-6-3)36-31-28-25-14-11-8-5-2/h19-20,32-33,37-42,44-45,47H,4-18,21-31,34-36,43H2,1-3H3/b20-19-
InChIKeyKPMPKDMCNNMEKW-VXPUYCOJSA-N
XLogP17.40
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.27
LogP ≤ 517.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 102072766
2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate
CID 144807131
2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
CID 162533133
[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
CID 102032483
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate
CID 90395463
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
2-[methoxy-[6-oxo-9-(2-propanoylphenyl)xanthen-3-yl]oxymethyl]benzaldehyde
CID 145223147
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
[(Z)-octadec-9-enyl] 2-sulfanylbenzoate
CID 70399691
6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one
CID 156565290

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of [(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate (CID 175108570) is [(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for [(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OC(CCCCCCCC)CCCCCCCCC)ccc12.
What is the InChIKey of [(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate?
The InChIKey is KPMPKDMCNNMEKW-VXPUYCOJSA-N. The full InChI is InChI=1S/C56H82O5/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-26-29-34-43-59-56(58)50-38-33-32-37-49(50)55-51-41-39-46(57)44-53(51)61-54-45-48(40-42-52(54)55)60-47(35-30-27-15-12-9-6-3)36-31-28-25-14-11-8-5-2/h19-20,32-33,37-42,44-45,47H,4-18,21-31,34-36,43H2,1-3H3/b20-19-.
What are the key properties of [(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate?
[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate has a molecular weight of 835.27 g/mol, XLogP of 17.40, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 175108570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).