methyl hex-2-enoate;methyl oct-2-ynoate

C16H26O4 — CID 174923116

IUPACmethyl hex-2-enoate;methyl oct-2-ynoate
SMILESCCCC=CC(=O)OC.CCCCCC#CC(=O)OC
InChIInChI=1S/C9H14O2.C7H12O2/c1-3-4-5-6-7-8-9(10)11-2;1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyFWLYJKMLMPFIIG-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.26
Rot. Bonds6

About methyl hex-2-enoate;methyl oct-2-ynoate

methyl hex-2-enoate;methyl oct-2-ynoate (PubChem CID 174923116) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl hex-2-enoate;methyl oct-2-ynoate.

Molecular Properties

Compound Namemethyl hex-2-enoate;methyl oct-2-ynoate
PubChem CID174923116
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl hex-2-enoate;methyl oct-2-ynoate
SMILESCCCC=CC(=O)OC.CCCCCC#CC(=O)OC
InChIInChI=1S/C9H14O2.C7H12O2/c1-3-4-5-6-7-8-9(10)11-2;1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyFWLYJKMLMPFIIG-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-hept-2-enoate
CID 5368087
methyl tetradec-13-en-2,8-diynoate
CID 10944315
dimethyl nona-2,7-diynedioate
CID 11858703
carbon monoxide;iron;methyl (E)-octadec-2-enoate
CID 11080605
methyl (E)-3-oct-2-ynoxyprop-2-enoate
CID 54752149
(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate
CID 157382791
(E)-7,8-bis[(E)-pent-1-enyl]tetradec-7-en-5,9-diyne
CID 101157076
methyl undeca-2,10-diynoate
CID 125474899
methyl (2E)-2-heptylidenedec-3-ynoate
CID 134980092
methyl octa-2,7-diynoate
CID 11412468
methyl deca-2,4,6-trienoate
CID 57131946
zinc methyl 6-iodohex-2-ynoate
CID 18347959

Frequently Asked Questions

What is the IUPAC name of methyl hex-2-enoate;methyl oct-2-ynoate?
The IUPAC name of methyl hex-2-enoate;methyl oct-2-ynoate (CID 174923116) is methyl hex-2-enoate;methyl oct-2-ynoate.
What is the SMILES notation for methyl hex-2-enoate;methyl oct-2-ynoate?
The canonical SMILES for methyl hex-2-enoate;methyl oct-2-ynoate is CCCC=CC(=O)OC.CCCCCC#CC(=O)OC.
What is the InChIKey of methyl hex-2-enoate;methyl oct-2-ynoate?
The InChIKey is FWLYJKMLMPFIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.C7H12O2/c1-3-4-5-6-7-8-9(10)11-2;1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of methyl hex-2-enoate;methyl oct-2-ynoate?
methyl hex-2-enoate;methyl oct-2-ynoate has a molecular weight of 282.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hex-2-enoate;methyl oct-2-ynoate is sourced from PubChem (CID 174923116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).