ethyl 3-ethenyl-2-methylundecanoate

C16H30O2 — CID 134916271

IUPACethyl 3-ethenyl-2-methylundecanoate
SMILESC=CC(CCCCCCCC)C(C)C(=O)OCC
InChIInChI=1S/C16H30O2/c1-5-8-9-10-11-12-13-15(6-2)14(4)16(17)18-7-3/h6,14-15H,2,5,7-13H2,1,3-4H3
InChIKeyWNTMUCDBSRRMSU-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.74
Rot. Bonds11

About ethyl 3-ethenyl-2-methylundecanoate

ethyl 3-ethenyl-2-methylundecanoate (PubChem CID 134916271) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is ethyl 3-ethenyl-2-methylundecanoate.

Molecular Properties

Compound Nameethyl 3-ethenyl-2-methylundecanoate
PubChem CID134916271
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Nameethyl 3-ethenyl-2-methylundecanoate
SMILESC=CC(CCCCCCCC)C(C)C(=O)OCC
InChIInChI=1S/C16H30O2/c1-5-8-9-10-11-12-13-15(6-2)14(4)16(17)18-7-3/h6,14-15H,2,5,7-13H2,1,3-4H3
InChIKeyWNTMUCDBSRRMSU-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.74
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

Ethyl 10-undecenoate
CID 12729
Butyl 10-undecenoate
CID 61027
Ethyl 9-decenoate
CID 522255
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
Isobutyl 10-undecenoate
CID 79457
Rhodinyl butyrate, (+-)-
CID 61093
Rescalure
CID 10934002
Heptyl Undecylenate
CID 109641
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethenyl-2-methylundecanoate?
The IUPAC name of ethyl 3-ethenyl-2-methylundecanoate (CID 134916271) is ethyl 3-ethenyl-2-methylundecanoate.
What is the SMILES notation for ethyl 3-ethenyl-2-methylundecanoate?
The canonical SMILES for ethyl 3-ethenyl-2-methylundecanoate is C=CC(CCCCCCCC)C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-ethenyl-2-methylundecanoate?
The InChIKey is WNTMUCDBSRRMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-5-8-9-10-11-12-13-15(6-2)14(4)16(17)18-7-3/h6,14-15H,2,5,7-13H2,1,3-4H3.
What are the key properties of ethyl 3-ethenyl-2-methylundecanoate?
ethyl 3-ethenyl-2-methylundecanoate has a molecular weight of 254.41 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethenyl-2-methylundecanoate is sourced from PubChem (CID 134916271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).