methyl (E)-undec-9-enoate

C12H22O2 — CID 6435903

IUPACmethyl (E)-undec-9-enoate
SMILESC/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-4H,5-11H2,1-2H3/b4-3+
InChIKeyRHRCWCJKYPOGNT-ONEGZZNKSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds8

About methyl (E)-undec-9-enoate

methyl (E)-undec-9-enoate (PubChem CID 6435903) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is methyl (E)-undec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-undec-9-enoate
PubChem CID6435903
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namemethyl (E)-undec-9-enoate
SMILESC/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-4H,5-11H2,1-2H3/b4-3+
InChIKeyRHRCWCJKYPOGNT-ONEGZZNKSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-undec-9-enoate?
The IUPAC name of methyl (E)-undec-9-enoate (CID 6435903) is methyl (E)-undec-9-enoate.
What is the SMILES notation for methyl (E)-undec-9-enoate?
The canonical SMILES for methyl (E)-undec-9-enoate is C/C=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E)-undec-9-enoate?
The InChIKey is RHRCWCJKYPOGNT-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-4H,5-11H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-undec-9-enoate?
methyl (E)-undec-9-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-undec-9-enoate is sourced from PubChem (CID 6435903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).