methyl 2-ethenyloctanoate

C11H20O2 — CID 12739558

IUPACmethyl 2-ethenyloctanoate
SMILESC=CC(CCCCCC)C(=O)OC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-9-10(5-2)11(12)13-3/h5,10H,2,4,6-9H2,1,3H3
InChIKeyYSIJJOMXHFKKSB-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds7

About methyl 2-ethenyloctanoate

methyl 2-ethenyloctanoate (PubChem CID 12739558) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is methyl 2-ethenyloctanoate.

Molecular Properties

Compound Namemethyl 2-ethenyloctanoate
PubChem CID12739558
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namemethyl 2-ethenyloctanoate
SMILESC=CC(CCCCCC)C(=O)OC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-9-10(5-2)11(12)13-3/h5,10H,2,4,6-9H2,1,3H3
InChIKeyYSIJJOMXHFKKSB-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
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

[(Z)-2-ethenylhexadec-9-enoyl] 2-ethenylhexadec-9-enoate
CID 174781786
4-ethenyl-2-methyloctadecan-3-one
CID 142756514
8-ethenyldocosan-7-one
CID 142765848
methyl (2S)-2-bromotetradecanoate
CID 95858647
dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
CID 14170343
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-undecyltridecanoate
CID 176610383
methyl 2-acetyl-3-ethenyloctanoate
CID 132536244
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2S)-2-aminotridecanoate
CID 88583666

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyloctanoate?
The IUPAC name of methyl 2-ethenyloctanoate (CID 12739558) is methyl 2-ethenyloctanoate.
What is the SMILES notation for methyl 2-ethenyloctanoate?
The canonical SMILES for methyl 2-ethenyloctanoate is C=CC(CCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-ethenyloctanoate?
The InChIKey is YSIJJOMXHFKKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-7-8-9-10(5-2)11(12)13-3/h5,10H,2,4,6-9H2,1,3H3.
What are the key properties of methyl 2-ethenyloctanoate?
methyl 2-ethenyloctanoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyloctanoate is sourced from PubChem (CID 12739558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).