methyl (E)-2,2,4,4-tetramethylnon-5-enoate

C14H26O2 — CID 134380438

IUPACmethyl (E)-2,2,4,4-tetramethylnon-5-enoate
SMILESCCC/C=C/C(C)(C)CC(C)(C)C(=O)OC
InChIInChI=1S/C14H26O2/c1-7-8-9-10-13(2,3)11-14(4,5)12(15)16-6/h9-10H,7-8,11H2,1-6H3/b10-9+
InChIKeyVRJNPERNIRUQCC-MDZDMXLPSA-N
MW226.36 g/mol
LogP3.96
Rot. Bonds6

About methyl (E)-2,2,4,4-tetramethylnon-5-enoate

methyl (E)-2,2,4,4-tetramethylnon-5-enoate (PubChem CID 134380438) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is methyl (E)-2,2,4,4-tetramethylnon-5-enoate.

Molecular Properties

Compound Namemethyl (E)-2,2,4,4-tetramethylnon-5-enoate
PubChem CID134380438
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Namemethyl (E)-2,2,4,4-tetramethylnon-5-enoate
SMILESCCC/C=C/C(C)(C)CC(C)(C)C(=O)OC
InChIInChI=1S/C14H26O2/c1-7-8-9-10-13(2,3)11-14(4,5)12(15)16-6/h9-10H,7-8,11H2,1-6H3/b10-9+
InChIKeyVRJNPERNIRUQCC-MDZDMXLPSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2,2,4,4-tetramethyldec-5-enoate
CID 126703602
(E)-3,3-dimethyloct-4-enoic acid
CID 20576805
(E)-2,2-dimethylhept-3-en-1-ol
CID 130125025
dimethyl 2-butyl-2,4,4-trimethylpentanedioate
CID 18710794
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
methane;methyl 2,2-dimethylbutanoate
CID 161256043
dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate
CID 171590206
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060
methyl 2,2-dimethylnonadeca-10,13-dienoate
CID 123723232
1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 58112337
(1-ethoxy-1-oxobutan-2-yl) (5Z,8Z)-2,2,4,4,10,10,12,12-octamethyltrideca-5,8-dienoate
CID 126626011

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,2,4,4-tetramethylnon-5-enoate?
The IUPAC name of methyl (E)-2,2,4,4-tetramethylnon-5-enoate (CID 134380438) is methyl (E)-2,2,4,4-tetramethylnon-5-enoate.
What is the SMILES notation for methyl (E)-2,2,4,4-tetramethylnon-5-enoate?
The canonical SMILES for methyl (E)-2,2,4,4-tetramethylnon-5-enoate is CCC/C=C/C(C)(C)CC(C)(C)C(=O)OC.
What is the InChIKey of methyl (E)-2,2,4,4-tetramethylnon-5-enoate?
The InChIKey is VRJNPERNIRUQCC-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H26O2/c1-7-8-9-10-13(2,3)11-14(4,5)12(15)16-6/h9-10H,7-8,11H2,1-6H3/b10-9+.
What are the key properties of methyl (E)-2,2,4,4-tetramethylnon-5-enoate?
methyl (E)-2,2,4,4-tetramethylnon-5-enoate has a molecular weight of 226.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,2,4,4-tetramethylnon-5-enoate is sourced from PubChem (CID 134380438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).