methyl (E)-2-methyldec-2-enoate

C12H22O2 — CID 13172914

IUPACmethyl (E)-2-methyldec-2-enoate
SMILESCCCCCCC/C=C(\C)C(=O)OC
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-10-11(2)12(13)14-3/h10H,4-9H2,1-3H3/b11-10+
InChIKeyRTUJVXNYXNSXGB-ZHACJKMWSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds7

About methyl (E)-2-methyldec-2-enoate

methyl (E)-2-methyldec-2-enoate (PubChem CID 13172914) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is methyl (E)-2-methyldec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyldec-2-enoate
PubChem CID13172914
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namemethyl (E)-2-methyldec-2-enoate
SMILESCCCCCCC/C=C(\C)C(=O)OC
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-10-11(2)12(13)14-3/h10H,4-9H2,1-3H3/b11-10+
InChIKeyRTUJVXNYXNSXGB-ZHACJKMWSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Ethyl 2-decenoate, (2E)-
CID 5463904
Methyl 2-nonenoate
CID 5368076
Methyl oct-2-enoate
CID 5364532
Butyl 2-decenoate
CID 5463906
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
2-Octenoic acid, methyl ester
CID 61313
Methyl farnesoate
CID 5275508
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
Methyl dec-2-enoate
CID 81834
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyldec-2-enoate?
The IUPAC name of methyl (E)-2-methyldec-2-enoate (CID 13172914) is methyl (E)-2-methyldec-2-enoate.
What is the SMILES notation for methyl (E)-2-methyldec-2-enoate?
The canonical SMILES for methyl (E)-2-methyldec-2-enoate is CCCCCCC/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (E)-2-methyldec-2-enoate?
The InChIKey is RTUJVXNYXNSXGB-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-8-9-10-11(2)12(13)14-3/h10H,4-9H2,1-3H3/b11-10+.
What are the key properties of methyl (E)-2-methyldec-2-enoate?
methyl (E)-2-methyldec-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyldec-2-enoate is sourced from PubChem (CID 13172914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).