6-methyloct-7-enoate

C9H15O2- — CID 140706101

IUPAC6-methyloct-7-enoate
SMILESC=CC(C)CCCCC(=O)[O-]
InChIInChI=1S/C9H16O2/c1-3-8(2)6-4-5-7-9(10)11/h3,8H,1,4-7H2,2H3,(H,10,11)/p-1
InChIKeyLLOKWGLEIFDBKD-UHFFFAOYSA-M
MW155.22 g/mol
LogP1.12
Rot. Bonds6

About 6-methyloct-7-enoate

6-methyloct-7-enoate (PubChem CID 140706101) has the molecular formula C9H15O2- and a molecular weight of 155.22 g/mol. Its IUPAC name is 6-methyloct-7-enoate.

Molecular Properties

Compound Name6-methyloct-7-enoate
PubChem CID140706101
Molecular FormulaC9H15O2-
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name6-methyloct-7-enoate
SMILESC=CC(C)CCCCC(=O)[O-]
InChIInChI=1S/C9H16O2/c1-3-8(2)6-4-5-7-9(10)11/h3,8H,1,4-7H2,2H3,(H,10,11)/p-1
InChIKeyLLOKWGLEIFDBKD-UHFFFAOYSA-M
XLogP1.12
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.12
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'}

Analyze 6-methyloct-7-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methylheptanoate;rubidium(1+)
CID 88757744
tris(6-methylheptanoate);terbium(3+)
CID 175061376
mercury(1+);6-methylheptanoate
CID 175025687
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
sodium 13-methyltetradecanoate
CID 44515571
7-hydroxyoctanoate
CID 20848985
calcium bis(16-methylheptadecanoate)
CID 6453880
3,8-dimethylnon-1-ene
CID 54356105
4-ethenyloctanedioate
CID 18371106
2,6-dimethyloct-7-enoic acid
CID 59229292
potassium 16-methyloctadecanoate
CID 23706023
sodium 5-methylhexanoate
CID 58914873

Frequently Asked Questions

What is the IUPAC name of 6-methyloct-7-enoate?
The IUPAC name of 6-methyloct-7-enoate (CID 140706101) is 6-methyloct-7-enoate.
What is the SMILES notation for 6-methyloct-7-enoate?
The canonical SMILES for 6-methyloct-7-enoate is C=CC(C)CCCCC(=O)[O-].
What is the InChIKey of 6-methyloct-7-enoate?
The InChIKey is LLOKWGLEIFDBKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O2/c1-3-8(2)6-4-5-7-9(10)11/h3,8H,1,4-7H2,2H3,(H,10,11)/p-1.
What are the key properties of 6-methyloct-7-enoate?
6-methyloct-7-enoate has a molecular weight of 155.22 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyloct-7-enoate is sourced from PubChem (CID 140706101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).