methyl (E)-8-methyl-7-oxonon-5-enoate

C11H18O3 — CID 14681044

IUPACmethyl (E)-8-methyl-7-oxonon-5-enoate
SMILESCOC(=O)CCC/C=C/C(=O)C(C)C
InChIInChI=1S/C11H18O3/c1-9(2)10(12)7-5-4-6-8-11(13)14-3/h5,7,9H,4,6,8H2,1-3H3/b7-5+
InChIKeyYJBIAYPJWYCRDO-FNORWQNLSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds6

About methyl (E)-8-methyl-7-oxonon-5-enoate

methyl (E)-8-methyl-7-oxonon-5-enoate (PubChem CID 14681044) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (E)-8-methyl-7-oxonon-5-enoate.

Molecular Properties

Compound Namemethyl (E)-8-methyl-7-oxonon-5-enoate
PubChem CID14681044
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (E)-8-methyl-7-oxonon-5-enoate
SMILESCOC(=O)CCC/C=C/C(=O)C(C)C
InChIInChI=1S/C11H18O3/c1-9(2)10(12)7-5-4-6-8-11(13)14-3/h5,7,9H,4,6,8H2,1-3H3/b7-5+
InChIKeyYJBIAYPJWYCRDO-FNORWQNLSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-methyl-7-oxonon-5-enoate?
The IUPAC name of methyl (E)-8-methyl-7-oxonon-5-enoate (CID 14681044) is methyl (E)-8-methyl-7-oxonon-5-enoate.
What is the SMILES notation for methyl (E)-8-methyl-7-oxonon-5-enoate?
The canonical SMILES for methyl (E)-8-methyl-7-oxonon-5-enoate is COC(=O)CCC/C=C/C(=O)C(C)C.
What is the InChIKey of methyl (E)-8-methyl-7-oxonon-5-enoate?
The InChIKey is YJBIAYPJWYCRDO-FNORWQNLSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(2)10(12)7-5-4-6-8-11(13)14-3/h5,7,9H,4,6,8H2,1-3H3/b7-5+.
What are the key properties of methyl (E)-8-methyl-7-oxonon-5-enoate?
methyl (E)-8-methyl-7-oxonon-5-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-8-methyl-7-oxonon-5-enoate is sourced from PubChem (CID 14681044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).