sodium heptan-1-olate

C7H15NaO — CID 23669541

IUPACsodium heptan-1-olate
SMILESCCCCCCC[O-].[Na+]
InChIInChI=1S/C7H15O.Na/c1-2-3-4-5-6-7-8;/h2-7H2,1H3;/q-1;+1
InChIKeyQXGDIAJDPHVEBJ-UHFFFAOYSA-N
MW138.19 g/mol
LogP-1.68
Rot. Bonds5

About sodium heptan-1-olate

sodium heptan-1-olate (PubChem CID 23669541) has the molecular formula C7H15NaO and a molecular weight of 138.19 g/mol. Its IUPAC name is sodium heptan-1-olate.

Molecular Properties

Compound Namesodium heptan-1-olate
PubChem CID23669541
Molecular FormulaC7H15NaO
Molecular Weight138.19 g/mol
Exact Mass138.10
IUPAC Namesodium heptan-1-olate
SMILESCCCCCCC[O-].[Na+]
InChIInChI=1S/C7H15O.Na/c1-2-3-4-5-6-7-8;/h2-7H2,1H3;/q-1;+1
InChIKeyQXGDIAJDPHVEBJ-UHFFFAOYSA-N
XLogP-1.68
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 5-1.68
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

1-Hexanol, sodium salt (1:1)
CID 23693624
Sodium octylate
CID 23689331
Natriumnonylate
CID 102093752
Sodium dodecylate
CID 20740911
Chlorheptoxyd
CID 129630773
Natriumamylalkoholat
CID 129640643
Heptyl thio-ether
CID 129693479
Cesium 1-heptanolate
CID 129745905
Sodium decanolate
CID 23687487
Heptyl hypofluorite
CID 59366582
Hexan-1-olate
CID 22606972
Heptyl peroxy radical
CID 140741

Frequently Asked Questions

What is the IUPAC name of sodium heptan-1-olate?
The IUPAC name of sodium heptan-1-olate (CID 23669541) is sodium heptan-1-olate.
What is the SMILES notation for sodium heptan-1-olate?
The canonical SMILES for sodium heptan-1-olate is CCCCCCC[O-].[Na+].
What is the InChIKey of sodium heptan-1-olate?
The InChIKey is QXGDIAJDPHVEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O.Na/c1-2-3-4-5-6-7-8;/h2-7H2,1H3;/q-1;+1.
What are the key properties of sodium heptan-1-olate?
sodium heptan-1-olate has a molecular weight of 138.19 g/mol, XLogP of -1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium heptan-1-olate is sourced from PubChem (CID 23669541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).