methyl 5-benzyl-4,6-dioxoundecanoate

C19H26O4 — CID 20540779

IUPACmethyl 5-benzyl-4,6-dioxoundecanoate
SMILESCCCCCC(=O)C(Cc1ccccc1)C(=O)CCC(=O)OC
InChIInChI=1S/C19H26O4/c1-3-4-6-11-17(20)16(14-15-9-7-5-8-10-15)18(21)12-13-19(22)23-2/h5,7-10,16H,3-4,6,11-14H2,1-2H3
InChIKeyPTQANVREEKJGHN-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.52
Rot. Bonds11

About methyl 5-benzyl-4,6-dioxoundecanoate

methyl 5-benzyl-4,6-dioxoundecanoate (PubChem CID 20540779) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl 5-benzyl-4,6-dioxoundecanoate.

Molecular Properties

Compound Namemethyl 5-benzyl-4,6-dioxoundecanoate
PubChem CID20540779
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl 5-benzyl-4,6-dioxoundecanoate
SMILESCCCCCC(=O)C(Cc1ccccc1)C(=O)CCC(=O)OC
InChIInChI=1S/C19H26O4/c1-3-4-6-11-17(20)16(14-15-9-7-5-8-10-15)18(21)12-13-19(22)23-2/h5,7-10,16H,3-4,6,11-14H2,1-2H3
InChIKeyPTQANVREEKJGHN-UHFFFAOYSA-N
XLogP3.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-benzyl-4,6-dioxoundecanoate 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

1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
CID 102294330
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
methyl 6-benzylundecanoate
CID 58960739
methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999
methyl 2-benzyl-3-oxohexanoate
CID 10847297
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894
(2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid
CID 54366520
methyl 5-benzamido-4-oxo-6-phenylhexanoate
CID 12854251
methyl 2-benzyl-5-chloro-3-oxopentanoate
CID 100965612
methyl 10-amino-11-phenylundecanoate;hydrochloride
CID 141254127

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-4,6-dioxoundecanoate?
The IUPAC name of methyl 5-benzyl-4,6-dioxoundecanoate (CID 20540779) is methyl 5-benzyl-4,6-dioxoundecanoate.
What is the SMILES notation for methyl 5-benzyl-4,6-dioxoundecanoate?
The canonical SMILES for methyl 5-benzyl-4,6-dioxoundecanoate is CCCCCC(=O)C(Cc1ccccc1)C(=O)CCC(=O)OC.
What is the InChIKey of methyl 5-benzyl-4,6-dioxoundecanoate?
The InChIKey is PTQANVREEKJGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-3-4-6-11-17(20)16(14-15-9-7-5-8-10-15)18(21)12-13-19(22)23-2/h5,7-10,16H,3-4,6,11-14H2,1-2H3.
What are the key properties of methyl 5-benzyl-4,6-dioxoundecanoate?
methyl 5-benzyl-4,6-dioxoundecanoate has a molecular weight of 318.41 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-4,6-dioxoundecanoate is sourced from PubChem (CID 20540779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).