benzyl 2-formyl-13-oxo-2-undecyltridecanoate

C32H52O4 — CID 174337403

IUPACbenzyl 2-formyl-13-oxo-2-undecyltridecanoate
SMILESCCCCCCCCCCCC(C=O)(CCCCCCCCCCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C32H52O4/c1-2-3-4-5-6-8-11-14-20-25-32(29-34,31(35)36-28-30-23-18-17-19-24-30)26-21-15-12-9-7-10-13-16-22-27-33/h17-19,23-24,27,29H,2-16,20-22,25-26,28H2,1H3
InChIKeyPZMASGOLDRRCIU-UHFFFAOYSA-N
MW500.76 g/mol
LogP8.94
Rot. Bonds25

About benzyl 2-formyl-13-oxo-2-undecyltridecanoate

benzyl 2-formyl-13-oxo-2-undecyltridecanoate (PubChem CID 174337403) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is benzyl 2-formyl-13-oxo-2-undecyltridecanoate.

Molecular Properties

Compound Namebenzyl 2-formyl-13-oxo-2-undecyltridecanoate
PubChem CID174337403
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Namebenzyl 2-formyl-13-oxo-2-undecyltridecanoate
SMILESCCCCCCCCCCCC(C=O)(CCCCCCCCCCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C32H52O4/c1-2-3-4-5-6-8-11-14-20-25-32(29-34,31(35)36-28-30-23-18-17-19-24-30)26-21-15-12-9-7-10-13-16-22-27-33/h17-19,23-24,27,29H,2-16,20-22,25-26,28H2,1H3
InChIKeyPZMASGOLDRRCIU-UHFFFAOYSA-N
XLogP8.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl 2-formyl-13-oxo-2-undecyltridecanoate 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

dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
decanal;1-phenylethanone
CID 161488656
benzyl acetate;dodecane
CID 138609592
benzyl 2-methylhenicos-2-enoate
CID 174383758
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
benzyl 2-methyloct-2-enoate
CID 154247203
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
benzyl heptadecanoate
CID 522569
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
benzyl N-methyl-N-(5-oxopentyl)carbamate
CID 86722745

Frequently Asked Questions

What is the IUPAC name of benzyl 2-formyl-13-oxo-2-undecyltridecanoate?
The IUPAC name of benzyl 2-formyl-13-oxo-2-undecyltridecanoate (CID 174337403) is benzyl 2-formyl-13-oxo-2-undecyltridecanoate.
What is the SMILES notation for benzyl 2-formyl-13-oxo-2-undecyltridecanoate?
The canonical SMILES for benzyl 2-formyl-13-oxo-2-undecyltridecanoate is CCCCCCCCCCCC(C=O)(CCCCCCCCCCC=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-formyl-13-oxo-2-undecyltridecanoate?
The InChIKey is PZMASGOLDRRCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O4/c1-2-3-4-5-6-8-11-14-20-25-32(29-34,31(35)36-28-30-23-18-17-19-24-30)26-21-15-12-9-7-10-13-16-22-27-33/h17-19,23-24,27,29H,2-16,20-22,25-26,28H2,1H3.
What are the key properties of benzyl 2-formyl-13-oxo-2-undecyltridecanoate?
benzyl 2-formyl-13-oxo-2-undecyltridecanoate has a molecular weight of 500.76 g/mol, XLogP of 8.94, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-formyl-13-oxo-2-undecyltridecanoate is sourced from PubChem (CID 174337403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).