hexan-1-olate

C6H13O- — CID 22606972

IUPAChexan-1-olate
SMILESCCCCCC[O-]
InChIInChI=1S/C6H13O/c1-2-3-4-5-6-7/h2-6H2,1H3/q-1
InChIKeyASLWBSBSPWHNLU-UHFFFAOYSA-N
MW101.17 g/mol
LogP0.93
Rot. Bonds4

About hexan-1-olate

hexan-1-olate (PubChem CID 22606972) has the molecular formula C6H13O- and a molecular weight of 101.17 g/mol. Its IUPAC name is hexan-1-olate.

Molecular Properties

Compound Namehexan-1-olate
PubChem CID22606972
Molecular FormulaC6H13O-
Molecular Weight101.17 g/mol
Exact Mass101.10
IUPAC Namehexan-1-olate
SMILESCCCCCC[O-]
InChIInChI=1S/C6H13O/c1-2-3-4-5-6-7/h2-6H2,1H3/q-1
InChIKeyASLWBSBSPWHNLU-UHFFFAOYSA-N
XLogP0.93
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.17
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Ether, methyl pentyl
CID 69412
Hexyl methyl ether
CID 78484
1-Hexanol, sodium salt (1:1)
CID 23693624
Ether, 6-fluorohexyl methyl
CID 9615
Hydroperoxide, hexyl
CID 138185
O-Hexylhydroxylamine
CID 14173363
Sodium heptylate
CID 23669541
Sodium pentylate
CID 23675634
Hexane perchlorate
CID 12776840
Amylhypochlorit
CID 13752034
Monoamylmethoxysilan
CID 13783515
Lithium amylate
CID 18462829

Frequently Asked Questions

What is the IUPAC name of hexan-1-olate?
The IUPAC name of hexan-1-olate (CID 22606972) is hexan-1-olate.
What is the SMILES notation for hexan-1-olate?
The canonical SMILES for hexan-1-olate is CCCCCC[O-].
What is the InChIKey of hexan-1-olate?
The InChIKey is ASLWBSBSPWHNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O/c1-2-3-4-5-6-7/h2-6H2,1H3/q-1.
What are the key properties of hexan-1-olate?
hexan-1-olate has a molecular weight of 101.17 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-olate is sourced from PubChem (CID 22606972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).