hept-6-en-1-olate

C7H13O- — CID 20653054

IUPAChept-6-en-1-olate
SMILESC=CCCCCC[O-]
InChIInChI=1S/C7H13O/c1-2-3-4-5-6-7-8/h2H,1,3-7H2/q-1
InChIKeyNVGXFYAXSAAXEK-UHFFFAOYSA-N
MW113.18 g/mol
LogP1.09
Rot. Bonds5

About hept-6-en-1-olate

hept-6-en-1-olate (PubChem CID 20653054) has the molecular formula C7H13O- and a molecular weight of 113.18 g/mol. Its IUPAC name is hept-6-en-1-olate.

Molecular Properties

Compound Namehept-6-en-1-olate
PubChem CID20653054
Molecular FormulaC7H13O-
Molecular Weight113.18 g/mol
Exact Mass113.10
IUPAC Namehept-6-en-1-olate
SMILESC=CCCCCC[O-]
InChIInChI=1S/C7H13O/c1-2-3-4-5-6-7-8/h2H,1,3-7H2/q-1
InChIKeyNVGXFYAXSAAXEK-UHFFFAOYSA-N
XLogP1.09
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 51.09
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'}

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Frequently Asked Questions

What is the IUPAC name of hept-6-en-1-olate?
The IUPAC name of hept-6-en-1-olate (CID 20653054) is hept-6-en-1-olate.
What is the SMILES notation for hept-6-en-1-olate?
The canonical SMILES for hept-6-en-1-olate is C=CCCCCC[O-].
What is the InChIKey of hept-6-en-1-olate?
The InChIKey is NVGXFYAXSAAXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O/c1-2-3-4-5-6-7-8/h2H,1,3-7H2/q-1.
What are the key properties of hept-6-en-1-olate?
hept-6-en-1-olate has a molecular weight of 113.18 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-en-1-olate is sourced from PubChem (CID 20653054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).