methyl 2-hex-2-enoylnonanoate

C16H28O3 — CID 90844466

IUPACmethyl 2-hex-2-enoylnonanoate
SMILESCCCC=CC(=O)C(CCCCCCC)C(=O)OC
InChIInChI=1S/C16H28O3/c1-4-6-8-9-11-12-14(16(18)19-3)15(17)13-10-7-5-2/h10,13-14H,4-9,11-12H2,1-3H3
InChIKeyWNLUQOWEVFLXMP-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.06
Rot. Bonds11

About methyl 2-hex-2-enoylnonanoate

methyl 2-hex-2-enoylnonanoate (PubChem CID 90844466) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl 2-hex-2-enoylnonanoate.

Molecular Properties

Compound Namemethyl 2-hex-2-enoylnonanoate
PubChem CID90844466
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Namemethyl 2-hex-2-enoylnonanoate
SMILESCCCC=CC(=O)C(CCCCCCC)C(=O)OC
InChIInChI=1S/C16H28O3/c1-4-6-8-9-11-12-14(16(18)19-3)15(17)13-10-7-5-2/h10,13-14H,4-9,11-12H2,1-3H3
InChIKeyWNLUQOWEVFLXMP-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hex-2-enoylnonanoate?
The IUPAC name of methyl 2-hex-2-enoylnonanoate (CID 90844466) is methyl 2-hex-2-enoylnonanoate.
What is the SMILES notation for methyl 2-hex-2-enoylnonanoate?
The canonical SMILES for methyl 2-hex-2-enoylnonanoate is CCCC=CC(=O)C(CCCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-hex-2-enoylnonanoate?
The InChIKey is WNLUQOWEVFLXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-6-8-9-11-12-14(16(18)19-3)15(17)13-10-7-5-2/h10,13-14H,4-9,11-12H2,1-3H3.
What are the key properties of methyl 2-hex-2-enoylnonanoate?
methyl 2-hex-2-enoylnonanoate has a molecular weight of 268.40 g/mol, XLogP of 4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hex-2-enoylnonanoate is sourced from PubChem (CID 90844466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).