3-methylbutyl (E)-8-methylnon-6-enoate

C15H28O2 — CID 91695620

IUPAC3-methylbutyl (E)-8-methylnon-6-enoate
SMILESCC(C)/C=C/CCCCC(=O)OCCC(C)C
InChIInChI=1S/C15H28O2/c1-13(2)9-7-5-6-8-10-15(16)17-12-11-14(3)4/h7,9,13-14H,5-6,8,10-12H2,1-4H3/b9-7+
InChIKeyYWFMHFBFSKQAMK-VQHVLOKHSA-N
MW240.39 g/mol
LogP4.35
Rot. Bonds9

About 3-methylbutyl (E)-8-methylnon-6-enoate

3-methylbutyl (E)-8-methylnon-6-enoate (PubChem CID 91695620) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-methylbutyl (E)-8-methylnon-6-enoate.

Molecular Properties

Compound Name3-methylbutyl (E)-8-methylnon-6-enoate
PubChem CID91695620
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name3-methylbutyl (E)-8-methylnon-6-enoate
SMILESCC(C)/C=C/CCCCC(=O)OCCC(C)C
InChIInChI=1S/C15H28O2/c1-13(2)9-7-5-6-8-10-15(16)17-12-11-14(3)4/h7,9,13-14H,5-6,8,10-12H2,1-4H3/b9-7+
InChIKeyYWFMHFBFSKQAMK-VQHVLOKHSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.35
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 3-methylbutyl (E)-8-methylnon-6-enoate?
The IUPAC name of 3-methylbutyl (E)-8-methylnon-6-enoate (CID 91695620) is 3-methylbutyl (E)-8-methylnon-6-enoate.
What is the SMILES notation for 3-methylbutyl (E)-8-methylnon-6-enoate?
The canonical SMILES for 3-methylbutyl (E)-8-methylnon-6-enoate is CC(C)/C=C/CCCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl (E)-8-methylnon-6-enoate?
The InChIKey is YWFMHFBFSKQAMK-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H28O2/c1-13(2)9-7-5-6-8-10-15(16)17-12-11-14(3)4/h7,9,13-14H,5-6,8,10-12H2,1-4H3/b9-7+.
What are the key properties of 3-methylbutyl (E)-8-methylnon-6-enoate?
3-methylbutyl (E)-8-methylnon-6-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (E)-8-methylnon-6-enoate is sourced from PubChem (CID 91695620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).