sodium (2R)-7-oxo-2-propyloctanoate

C11H19NaO3 — CID 87583570

IUPACsodium (2R)-7-oxo-2-propyloctanoate
SMILESCCC[C@H](CCCCC(C)=O)C(=O)[O-].[Na+]
InChIInChI=1S/C11H20O3.Na/c1-3-6-10(11(13)14)8-5-4-7-9(2)12;/h10H,3-8H2,1-2H3,(H,13,14);/q;+1/p-1/t10-;/m1./s1
InChIKeyPMQUNCJUBIDKPW-HNCPQSOCSA-M
MW222.26 g/mol
LogP-1.69
Rot. Bonds8

About sodium (2R)-7-oxo-2-propyloctanoate

sodium (2R)-7-oxo-2-propyloctanoate (PubChem CID 87583570) has the molecular formula C11H19NaO3 and a molecular weight of 222.26 g/mol. Its IUPAC name is sodium (2R)-7-oxo-2-propyloctanoate.

Molecular Properties

Compound Namesodium (2R)-7-oxo-2-propyloctanoate
PubChem CID87583570
Molecular FormulaC11H19NaO3
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Namesodium (2R)-7-oxo-2-propyloctanoate
SMILESCCC[C@H](CCCCC(C)=O)C(=O)[O-].[Na+]
InChIInChI=1S/C11H20O3.Na/c1-3-6-10(11(13)14)8-5-4-7-9(2)12;/h10H,3-8H2,1-2H3,(H,13,14);/q;+1/p-1/t10-;/m1./s1
InChIKeyPMQUNCJUBIDKPW-HNCPQSOCSA-M
XLogP-1.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

magnesium bis(2-propyldodecanoate)
CID 21393972
magnesium bis(2-propylpentanoate)
CID 13327120
dilithium bis(2-propylpentanoate)
CID 140557398
sodium 6-methoxy-2-propylhexanoate
CID 59946152
sodium 5-hydroxy-5-oxo-2-propylpentanoate
CID 159698974
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
6-prop-1-en-2-ylnonan-2-one
CID 143490282
7-methyldecan-2-one
CID 54155197
8-methylundecan-2-one
CID 19847213
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007
(13R)-13-hydroxynonadecan-2-one
CID 58468474

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-7-oxo-2-propyloctanoate?
The IUPAC name of sodium (2R)-7-oxo-2-propyloctanoate (CID 87583570) is sodium (2R)-7-oxo-2-propyloctanoate.
What is the SMILES notation for sodium (2R)-7-oxo-2-propyloctanoate?
The canonical SMILES for sodium (2R)-7-oxo-2-propyloctanoate is CCC[C@H](CCCCC(C)=O)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2R)-7-oxo-2-propyloctanoate?
The InChIKey is PMQUNCJUBIDKPW-HNCPQSOCSA-M. The full InChI is InChI=1S/C11H20O3.Na/c1-3-6-10(11(13)14)8-5-4-7-9(2)12;/h10H,3-8H2,1-2H3,(H,13,14);/q;+1/p-1/t10-;/m1./s1.
What are the key properties of sodium (2R)-7-oxo-2-propyloctanoate?
sodium (2R)-7-oxo-2-propyloctanoate has a molecular weight of 222.26 g/mol, XLogP of -1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-7-oxo-2-propyloctanoate is sourced from PubChem (CID 87583570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).