methyl 2-ethenyl-7-methyloct-6-enoate

C12H20O2 — CID 14759852

IUPACmethyl 2-ethenyl-7-methyloct-6-enoate
SMILESC=CC(CCCC=C(C)C)C(=O)OC
InChIInChI=1S/C12H20O2/c1-5-11(12(13)14-4)9-7-6-8-10(2)3/h5,8,11H,1,6-7,9H2,2-4H3
InChIKeyYYMFBRLFLCBZGV-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds6

About methyl 2-ethenyl-7-methyloct-6-enoate

methyl 2-ethenyl-7-methyloct-6-enoate (PubChem CID 14759852) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl 2-ethenyl-7-methyloct-6-enoate.

Molecular Properties

Compound Namemethyl 2-ethenyl-7-methyloct-6-enoate
PubChem CID14759852
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl 2-ethenyl-7-methyloct-6-enoate
SMILESC=CC(CCCC=C(C)C)C(=O)OC
InChIInChI=1S/C12H20O2/c1-5-11(12(13)14-4)9-7-6-8-10(2)3/h5,8,11H,1,6-7,9H2,2-4H3
InChIKeyYYMFBRLFLCBZGV-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 8835
CID 8835
CID 61290
CID 61290
CID 114416
CID 114416
CID 61416
CID 61416
CID 111440
CID 111440
CID 96926
CID 96926
CID 119800
CID 119800
CID 10877336
CID 10877336
CID 112639
CID 112639
CID 21149847
CID 21149847
CID 11007985
CID 11007985
CID 14069062
CID 14069062

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-7-methyloct-6-enoate?
The IUPAC name of methyl 2-ethenyl-7-methyloct-6-enoate (CID 14759852) is methyl 2-ethenyl-7-methyloct-6-enoate.
What is the SMILES notation for methyl 2-ethenyl-7-methyloct-6-enoate?
The canonical SMILES for methyl 2-ethenyl-7-methyloct-6-enoate is C=CC(CCCC=C(C)C)C(=O)OC.
What is the InChIKey of methyl 2-ethenyl-7-methyloct-6-enoate?
The InChIKey is YYMFBRLFLCBZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-11(12(13)14-4)9-7-6-8-10(2)3/h5,8,11H,1,6-7,9H2,2-4H3.
What are the key properties of methyl 2-ethenyl-7-methyloct-6-enoate?
methyl 2-ethenyl-7-methyloct-6-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-7-methyloct-6-enoate is sourced from PubChem (CID 14759852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).