methyl 2-methylnona-2,3-dienoate

C11H18O2 — CID 10749954

IUPACmethyl 2-methylnona-2,3-dienoate
SMILESCCCCCC=C=C(C)C(=O)OC
InChIInChI=1S/C11H18O2/c1-4-5-6-7-8-9-10(2)11(12)13-3/h8H,4-7H2,1-3H3
InChIKeyPHBOXEJKIAURDB-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.84
Rot. Bonds5

About methyl 2-methylnona-2,3-dienoate

methyl 2-methylnona-2,3-dienoate (PubChem CID 10749954) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 2-methylnona-2,3-dienoate.

Molecular Properties

Compound Namemethyl 2-methylnona-2,3-dienoate
PubChem CID10749954
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 2-methylnona-2,3-dienoate
SMILESCCCCCC=C=C(C)C(=O)OC
InChIInChI=1S/C11H18O2/c1-4-5-6-7-8-9-10(2)11(12)13-3/h8H,4-7H2,1-3H3
InChIKeyPHBOXEJKIAURDB-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylnona-2,3-dienoate?
The IUPAC name of methyl 2-methylnona-2,3-dienoate (CID 10749954) is methyl 2-methylnona-2,3-dienoate.
What is the SMILES notation for methyl 2-methylnona-2,3-dienoate?
The canonical SMILES for methyl 2-methylnona-2,3-dienoate is CCCCCC=C=C(C)C(=O)OC.
What is the InChIKey of methyl 2-methylnona-2,3-dienoate?
The InChIKey is PHBOXEJKIAURDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-6-7-8-9-10(2)11(12)13-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 2-methylnona-2,3-dienoate?
methyl 2-methylnona-2,3-dienoate has a molecular weight of 182.26 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylnona-2,3-dienoate is sourced from PubChem (CID 10749954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).