phenyl 2-hexadecyl-3,4-dioxoicosanoate

C42H72O4 — CID 139647453

IUPACphenyl 2-hexadecyl-3,4-dioxoicosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)C(CCCCCCCCCCCCCCCC)C(=O)Oc1ccccc1
InChIInChI=1S/C42H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-39(42(45)46-38-34-30-29-31-35-38)41(44)40(43)37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31,34-35,39H,3-28,32-33,36-37H2,1-2H3
InChIKeySVVAVORDKFQOQN-UHFFFAOYSA-N
MW641.03 g/mol
LogP13.09
Rot. Bonds34

About phenyl 2-hexadecyl-3,4-dioxoicosanoate

phenyl 2-hexadecyl-3,4-dioxoicosanoate (PubChem CID 139647453) has the molecular formula C42H72O4 and a molecular weight of 641.03 g/mol. Its IUPAC name is phenyl 2-hexadecyl-3,4-dioxoicosanoate.

Molecular Properties

Compound Namephenyl 2-hexadecyl-3,4-dioxoicosanoate
PubChem CID139647453
Molecular FormulaC42H72O4
Molecular Weight641.03 g/mol
Exact Mass640.54
IUPAC Namephenyl 2-hexadecyl-3,4-dioxoicosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)C(CCCCCCCCCCCCCCCC)C(=O)Oc1ccccc1
InChIInChI=1S/C42H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-39(42(45)46-38-34-30-29-31-35-38)41(44)40(43)37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31,34-35,39H,3-28,32-33,36-37H2,1-2H3
InChIKeySVVAVORDKFQOQN-UHFFFAOYSA-N
XLogP13.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.03
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 2-hexadecyl-3,4-dioxoicosanoate 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

methyl 3,4-dioxo-2-tetradecyloctadecanoate
CID 141348493
phenyl 2-ethyloctanoate
CID 54211656
heptyl 2-hexadecyl-3,4-dioxoicosanoate
CID 141366854
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
2-phenoxycarbonylpentanoic acid
CID 54073131
phenyl tridecanoate
CID 54389784
phenyl triacontanoate
CID 54018873
phenyl dopentacontanoate
CID 139682818
phenyl 4-hexyldodecanoate
CID 130176668
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503

Frequently Asked Questions

What is the IUPAC name of phenyl 2-hexadecyl-3,4-dioxoicosanoate?
The IUPAC name of phenyl 2-hexadecyl-3,4-dioxoicosanoate (CID 139647453) is phenyl 2-hexadecyl-3,4-dioxoicosanoate.
What is the SMILES notation for phenyl 2-hexadecyl-3,4-dioxoicosanoate?
The canonical SMILES for phenyl 2-hexadecyl-3,4-dioxoicosanoate is CCCCCCCCCCCCCCCCC(=O)C(=O)C(CCCCCCCCCCCCCCCC)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-hexadecyl-3,4-dioxoicosanoate?
The InChIKey is SVVAVORDKFQOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-39(42(45)46-38-34-30-29-31-35-38)41(44)40(43)37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31,34-35,39H,3-28,32-33,36-37H2,1-2H3.
What are the key properties of phenyl 2-hexadecyl-3,4-dioxoicosanoate?
phenyl 2-hexadecyl-3,4-dioxoicosanoate has a molecular weight of 641.03 g/mol, XLogP of 13.09, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-hexadecyl-3,4-dioxoicosanoate is sourced from PubChem (CID 139647453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).