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

C56H80O5 — CID 174933699

IUPACoctadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCCCCCCCC/C=C\CCCCCCCC)ccc12
InChIInChI=1S/C56H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-59-48-40-42-52-54(46-48)61-53-45-47(57)39-41-51(53)55(52)49-37-33-34-38-50(49)56(58)60-44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-34,37-42,45-46H,3-16,21-32,35-36,43-44H2,1-2H3/b19-17-,20-18?
InChIKeyJNUVECNPSLWNMI-ZZSQLFNXSA-N
MW833.25 g/mol
LogP17.18
Rot. Bonds35

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

octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate (PubChem CID 174933699) has the molecular formula C56H80O5 and a molecular weight of 833.25 g/mol. Its IUPAC name is octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate.

Molecular Properties

Compound Nameoctadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
PubChem CID174933699
Molecular FormulaC56H80O5
Molecular Weight833.25 g/mol
Exact Mass832.60
IUPAC Nameoctadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCCCCCCCC/C=C\CCCCCCCC)ccc12
InChIInChI=1S/C56H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-59-48-40-42-52-54(46-48)61-53-45-47(57)39-41-51(53)55(52)49-37-33-34-38-50(49)56(58)60-44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-34,37-42,45-46H,3-16,21-32,35-36,43-44H2,1-2H3/b19-17-,20-18?
InChIKeyJNUVECNPSLWNMI-ZZSQLFNXSA-N
XLogP17.18
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.25
LogP ≤ 517.18
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'}

Analyze octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate
CID 175108570
2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
CID 162533133
2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate
CID 144807131
octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 102072766
[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
CID 102032483
prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate
CID 90395463
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
6-(6-aminohexoxy)-9-(2-methylbenzoyl)xanthen-3-one
CID 156565290
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
CID 153297188
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884

Frequently Asked Questions

What is the IUPAC name of octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate?
The IUPAC name of octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate (CID 174933699) is octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate.
What is the SMILES notation for octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate?
The canonical SMILES for octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate is CCCCCCCCC=CCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCCCCCCCC/C=C\CCCCCCCC)ccc12.
What is the InChIKey of octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate?
The InChIKey is JNUVECNPSLWNMI-ZZSQLFNXSA-N. The full InChI is InChI=1S/C56H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-59-48-40-42-52-54(46-48)61-53-45-47(57)39-41-51(53)55(52)49-37-33-34-38-50(49)56(58)60-44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-34,37-42,45-46H,3-16,21-32,35-36,43-44H2,1-2H3/b19-17-,20-18?.
What are the key properties of octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate?
octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate has a molecular weight of 833.25 g/mol, XLogP of 17.18, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate is sourced from PubChem (CID 174933699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).