5-methylhept-6-en-1-olate

C8H15O- — CID 140706041

IUPAC5-methylhept-6-en-1-olate
SMILESC=CC(C)CCCC[O-]
InChIInChI=1S/C8H15O/c1-3-8(2)6-4-5-7-9/h3,8H,1,4-7H2,2H3/q-1
InChIKeyZOPUFVVGECCUIC-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.34
Rot. Bonds5

About 5-methylhept-6-en-1-olate

5-methylhept-6-en-1-olate (PubChem CID 140706041) has the molecular formula C8H15O- and a molecular weight of 127.21 g/mol. Its IUPAC name is 5-methylhept-6-en-1-olate.

Molecular Properties

Compound Name5-methylhept-6-en-1-olate
PubChem CID140706041
Molecular FormulaC8H15O-
Molecular Weight127.21 g/mol
Exact Mass127.11
IUPAC Name5-methylhept-6-en-1-olate
SMILESC=CC(C)CCCC[O-]
InChIInChI=1S/C8H15O/c1-3-8(2)6-4-5-7-9/h3,8H,1,4-7H2,2H3/q-1
InChIKeyZOPUFVVGECCUIC-UHFFFAOYSA-N
XLogP1.34
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-methylhept-6-en-1-olate 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

3-Methyl-7-(trifluoromethoxy)hept-1-ene
CID 89263479
5-Methyl-6-hepten-1-ol
CID 543351
7-Ethoxy-6-methylhept-1-ene
CID 17825061
7-Butoxy-6-methylhept-1-ene
CID 17825153
2,5-Dimethylhept-6-en-1-ol
CID 20287648
2-Ethenyl-5-methylhexan-1-ol
CID 86145365
2-(3-Methylpent-4-enyl)oxirane
CID 89000024
7-Methoxy-3-methyloct-1-ene
CID 90735632
6-Methoxy-3-methylhex-1-ene
CID 91145121
3-Methyl-7-propoxyhept-1-ene
CID 91299371
7-Methoxy-3-methylhept-1-ene
CID 91355291
6-Methoxy-5-methylhex-1-ene
CID 91490460

Frequently Asked Questions

What is the IUPAC name of 5-methylhept-6-en-1-olate?
The IUPAC name of 5-methylhept-6-en-1-olate (CID 140706041) is 5-methylhept-6-en-1-olate.
What is the SMILES notation for 5-methylhept-6-en-1-olate?
The canonical SMILES for 5-methylhept-6-en-1-olate is C=CC(C)CCCC[O-].
What is the InChIKey of 5-methylhept-6-en-1-olate?
The InChIKey is ZOPUFVVGECCUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O/c1-3-8(2)6-4-5-7-9/h3,8H,1,4-7H2,2H3/q-1.
What are the key properties of 5-methylhept-6-en-1-olate?
5-methylhept-6-en-1-olate has a molecular weight of 127.21 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhept-6-en-1-olate is sourced from PubChem (CID 140706041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).