methyl 4-methylundeca-2,3-dienoate

C13H22O2 — CID 134988395

IUPACmethyl 4-methylundeca-2,3-dienoate
SMILESCCCCCCCC(C)=C=CC(=O)OC
InChIInChI=1S/C13H22O2/c1-4-5-6-7-8-9-12(2)10-11-13(14)15-3/h11H,4-9H2,1-3H3
InChIKeyTWFMSLKSDJDHNU-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.62
Rot. Bonds7

About methyl 4-methylundeca-2,3-dienoate

methyl 4-methylundeca-2,3-dienoate (PubChem CID 134988395) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is methyl 4-methylundeca-2,3-dienoate.

Molecular Properties

Compound Namemethyl 4-methylundeca-2,3-dienoate
PubChem CID134988395
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namemethyl 4-methylundeca-2,3-dienoate
SMILESCCCCCCCC(C)=C=CC(=O)OC
InChIInChI=1S/C13H22O2/c1-4-5-6-7-8-9-12(2)10-11-13(14)15-3/h11H,4-9H2,1-3H3
InChIKeyTWFMSLKSDJDHNU-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.62
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 (Z)-3-methyloct-2-enoate
CID 14332772
methyl 3-hydroxyoct-2-enoate
CID 139933241
methyl (Z)-3-methoxyoct-2-enoate
CID 129407763
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl acetate;nonanoic acid
CID 159360053
5-methyldeca-3,4-dienyl carbamate
CID 71519865
5-methylundeca-3,4-dien-1-ol
CID 71664600
methyl (Z)-3-iodooct-2-enoate
CID 6421671
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylundeca-2,3-dienoate?
The IUPAC name of methyl 4-methylundeca-2,3-dienoate (CID 134988395) is methyl 4-methylundeca-2,3-dienoate.
What is the SMILES notation for methyl 4-methylundeca-2,3-dienoate?
The canonical SMILES for methyl 4-methylundeca-2,3-dienoate is CCCCCCCC(C)=C=CC(=O)OC.
What is the InChIKey of methyl 4-methylundeca-2,3-dienoate?
The InChIKey is TWFMSLKSDJDHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-5-6-7-8-9-12(2)10-11-13(14)15-3/h11H,4-9H2,1-3H3.
What are the key properties of methyl 4-methylundeca-2,3-dienoate?
methyl 4-methylundeca-2,3-dienoate has a molecular weight of 210.32 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylundeca-2,3-dienoate is sourced from PubChem (CID 134988395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).