trimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate

C32H46O8 — CID 77212209

IUPACtrimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate
SMILESCOC(=O)C(=O)C(C(=O)OC)=C(CCCC=CCCCCCCCCCCCOCc1ccccc1)C(=O)OC
InChIInChI=1S/C32H46O8/c1-37-30(34)27(28(31(35)38-2)29(33)32(36)39-3)23-19-14-12-10-8-6-4-5-7-9-11-13-15-20-24-40-25-26-21-17-16-18-22-26/h10,12,16-18,21-22H,4-9,11,13-15,19-20,23-25H2,1-3H3
InChIKeyBTAPCXBZBAJDOU-UHFFFAOYSA-N
MW558.71 g/mol
LogP6.22
Rot. Bonds22

About trimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate

trimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate (PubChem CID 77212209) has the molecular formula C32H46O8 and a molecular weight of 558.71 g/mol. Its IUPAC name is trimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate
PubChem CID77212209
Molecular FormulaC32H46O8
Molecular Weight558.71 g/mol
Exact Mass558.32
IUPAC Nametrimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate
SMILESCOC(=O)C(=O)C(C(=O)OC)=C(CCCC=CCCCCCCCCCCCOCc1ccccc1)C(=O)OC
InChIInChI=1S/C32H46O8/c1-37-30(34)27(28(31(35)38-2)29(33)32(36)39-3)23-19-14-12-10-8-6-4-5-7-9-11-13-15-20-24-40-25-26-21-17-16-18-22-26/h10,12,16-18,21-22H,4-9,11,13-15,19-20,23-25H2,1-3H3
InChIKeyBTAPCXBZBAJDOU-UHFFFAOYSA-N
XLogP6.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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CID 169317564

Frequently Asked Questions

What is the IUPAC name of trimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate (CID 77212209) is trimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate is COC(=O)C(=O)C(C(=O)OC)=C(CCCC=CCCCCCCCCCCCOCc1ccccc1)C(=O)OC.
What is the InChIKey of trimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate?
The InChIKey is BTAPCXBZBAJDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O8/c1-37-30(34)27(28(31(35)38-2)29(33)32(36)39-3)23-19-14-12-10-8-6-4-5-7-9-11-13-15-20-24-40-25-26-21-17-16-18-22-26/h10,12,16-18,21-22H,4-9,11,13-15,19-20,23-25H2,1-3H3.
What are the key properties of trimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate?
trimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate has a molecular weight of 558.71 g/mol, XLogP of 6.22, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1-oxo-19-phenylmethoxynonadeca-2,7-diene-1,2,3-tricarboxylate is sourced from PubChem (CID 77212209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).