methyl 6-benzylundecanoate

C19H30O2 — CID 58960739

IUPACmethyl 6-benzylundecanoate
SMILESCCCCCC(CCCCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C19H30O2/c1-3-4-6-11-17(14-9-10-15-19(20)21-2)16-18-12-7-5-8-13-18/h5,7-8,12-13,17H,3-4,6,9-11,14-16H2,1-2H3
InChIKeyIJAUOZJUTSGUCT-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.16
Rot. Bonds11

About methyl 6-benzylundecanoate

methyl 6-benzylundecanoate (PubChem CID 58960739) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is methyl 6-benzylundecanoate.

Molecular Properties

Compound Namemethyl 6-benzylundecanoate
PubChem CID58960739
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Namemethyl 6-benzylundecanoate
SMILESCCCCCC(CCCCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C19H30O2/c1-3-4-6-11-17(14-9-10-15-19(20)21-2)16-18-12-7-5-8-13-18/h5,7-8,12-13,17H,3-4,6,9-11,14-16H2,1-2H3
InChIKeyIJAUOZJUTSGUCT-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-benzyldodecanoic acid;N-methylmethanamine
CID 138628491
methyl 5-benzyl-4,6-dioxoundecanoate
CID 20540779
methyl 10-amino-11-phenylundecanoate;hydrochloride
CID 141254127
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl (3R)-3-(2-phenylethyl)decanoate
CID 102157695
2-benzyltetradecylbenzene
CID 22920205
3-benzylpentadecan-1-ol
CID 174933241
3-benzylheptadecan-1-ol
CID 70425860
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
N-(2-benzylheptyl)-4-methylpentanamide
CID 176730327
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
(2-nonanoyloxyphenyl) 9-ethylundecanoate
CID 90023921

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzylundecanoate?
The IUPAC name of methyl 6-benzylundecanoate (CID 58960739) is methyl 6-benzylundecanoate.
What is the SMILES notation for methyl 6-benzylundecanoate?
The canonical SMILES for methyl 6-benzylundecanoate is CCCCCC(CCCCC(=O)OC)Cc1ccccc1.
What is the InChIKey of methyl 6-benzylundecanoate?
The InChIKey is IJAUOZJUTSGUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-3-4-6-11-17(14-9-10-15-19(20)21-2)16-18-12-7-5-8-13-18/h5,7-8,12-13,17H,3-4,6,9-11,14-16H2,1-2H3.
What are the key properties of methyl 6-benzylundecanoate?
methyl 6-benzylundecanoate has a molecular weight of 290.45 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzylundecanoate is sourced from PubChem (CID 58960739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).