sodium 4-octan-3-yloxy-4-oxobutanoate

C12H21NaO4 — CID 23707009

IUPACsodium 4-octan-3-yloxy-4-oxobutanoate
SMILESCCCCCC(CC)OC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C12H22O4.Na/c1-3-5-6-7-10(4-2)16-12(15)9-8-11(13)14;/h10H,3-9H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeySFCHYEPDOJAOQZ-UHFFFAOYSA-M
MW252.29 g/mol
LogP-1.58
Rot. Bonds9

About sodium 4-octan-3-yloxy-4-oxobutanoate

sodium 4-octan-3-yloxy-4-oxobutanoate (PubChem CID 23707009) has the molecular formula C12H21NaO4 and a molecular weight of 252.29 g/mol. Its IUPAC name is sodium 4-octan-3-yloxy-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-octan-3-yloxy-4-oxobutanoate
PubChem CID23707009
Molecular FormulaC12H21NaO4
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Namesodium 4-octan-3-yloxy-4-oxobutanoate
SMILESCCCCCC(CC)OC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C12H22O4.Na/c1-3-5-6-7-10(4-2)16-12(15)9-8-11(13)14;/h10H,3-9H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeySFCHYEPDOJAOQZ-UHFFFAOYSA-M
XLogP-1.58
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dioctan-3-yl butanedioate
CID 22101652
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
tetradecan-3-yl butanoate
CID 551228
octan-3-yl octanoate
CID 22035452
dodecan-3-yl pentadecanoate
CID 54131907
13-hexadecanoyloxyoctadecanoate
CID 86290203
1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate
CID 91702208
1-O-octan-3-yl 4-O-sulfo butanedioate
CID 159094394
diheptan-3-yl nonanedioate
CID 91752130
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030

Frequently Asked Questions

What is the IUPAC name of sodium 4-octan-3-yloxy-4-oxobutanoate?
The IUPAC name of sodium 4-octan-3-yloxy-4-oxobutanoate (CID 23707009) is sodium 4-octan-3-yloxy-4-oxobutanoate.
What is the SMILES notation for sodium 4-octan-3-yloxy-4-oxobutanoate?
The canonical SMILES for sodium 4-octan-3-yloxy-4-oxobutanoate is CCCCCC(CC)OC(=O)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-octan-3-yloxy-4-oxobutanoate?
The InChIKey is SFCHYEPDOJAOQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O4.Na/c1-3-5-6-7-10(4-2)16-12(15)9-8-11(13)14;/h10H,3-9H2,1-2H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 4-octan-3-yloxy-4-oxobutanoate?
sodium 4-octan-3-yloxy-4-oxobutanoate has a molecular weight of 252.29 g/mol, XLogP of -1.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-octan-3-yloxy-4-oxobutanoate is sourced from PubChem (CID 23707009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).