heptyl 2-hexadecyl-3,4-dioxoicosanoate

C43H82O4 — CID 141366854

IUPACheptyl 2-hexadecyl-3,4-dioxoicosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)C(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCC
InChIInChI=1S/C43H82O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-34-37-40(43(46)47-39-36-33-12-9-6-3)42(45)41(44)38-35-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h40H,4-39H2,1-3H3
InChIKeyVRSHRFULHFDAGX-UHFFFAOYSA-N
MW663.12 g/mol
LogP14.00
Rot. Bonds39

About heptyl 2-hexadecyl-3,4-dioxoicosanoate

heptyl 2-hexadecyl-3,4-dioxoicosanoate (PubChem CID 141366854) has the molecular formula C43H82O4 and a molecular weight of 663.12 g/mol. Its IUPAC name is heptyl 2-hexadecyl-3,4-dioxoicosanoate.

Molecular Properties

Compound Nameheptyl 2-hexadecyl-3,4-dioxoicosanoate
PubChem CID141366854
Molecular FormulaC43H82O4
Molecular Weight663.12 g/mol
Exact Mass662.62
IUPAC Nameheptyl 2-hexadecyl-3,4-dioxoicosanoate
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)C(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCC
InChIInChI=1S/C43H82O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-34-37-40(43(46)47-39-36-33-12-9-6-3)42(45)41(44)38-35-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h40H,4-39H2,1-3H3
InChIKeyVRSHRFULHFDAGX-UHFFFAOYSA-N
XLogP14.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.12
LogP ≤ 514.00
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'}

Analyze heptyl 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

butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate
CID 140973214
methyl 3,4-dioxo-2-tetradecyloctadecanoate
CID 141348493
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
dioctyl 2-(6-bromohexyl)propanedioate
CID 171795814
diethyl 2-octyl-3-oxobutanedioate
CID 13142865
phenyl 2-hexadecyl-3,4-dioxoicosanoate
CID 139647453
12-(8-hydroxyoctyl)docosane-10,11,13-trione
CID 22392426
1-O-ethyl 4-O-methyl 3-oxo-2-tetradecylbutanedioate
CID 10872349
decyl 2-octyltetradecanoate
CID 87368194

Frequently Asked Questions

What is the IUPAC name of heptyl 2-hexadecyl-3,4-dioxoicosanoate?
The IUPAC name of heptyl 2-hexadecyl-3,4-dioxoicosanoate (CID 141366854) is heptyl 2-hexadecyl-3,4-dioxoicosanoate.
What is the SMILES notation for heptyl 2-hexadecyl-3,4-dioxoicosanoate?
The canonical SMILES for heptyl 2-hexadecyl-3,4-dioxoicosanoate is CCCCCCCCCCCCCCCCC(=O)C(=O)C(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-hexadecyl-3,4-dioxoicosanoate?
The InChIKey is VRSHRFULHFDAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-34-37-40(43(46)47-39-36-33-12-9-6-3)42(45)41(44)38-35-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h40H,4-39H2,1-3H3.
What are the key properties of heptyl 2-hexadecyl-3,4-dioxoicosanoate?
heptyl 2-hexadecyl-3,4-dioxoicosanoate has a molecular weight of 663.12 g/mol, XLogP of 14.00, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-hexadecyl-3,4-dioxoicosanoate is sourced from PubChem (CID 141366854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).