CID 87243127

C13H24NaO4 — CID 87243127

IUPAC—
SMILESCCCCCCCCCC(=O)OC(=O)C(C)O.[Na]
InChIInChI=1S/C13H24O4.Na/c1-3-4-5-6-7-8-9-10-12(15)17-13(16)11(2)14;/h11,14H,3-10H2,1-2H3;
InChIKeyGDDOAFSOVXEEIB-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.20
Rot. Bonds9

About CID 87243127

CID 87243127 (PubChem CID 87243127) has the molecular formula C13H24NaO4 and a molecular weight of 267.32 g/mol.

Molecular Properties

Compound NameCID 87243127
PubChem CID87243127
Molecular FormulaC13H24NaO4
Molecular Weight267.32 g/mol
Exact Mass267.16
IUPAC Name—
SMILESCCCCCCCCCC(=O)OC(=O)C(C)O.[Na]
InChIInChI=1S/C13H24O4.Na/c1-3-4-5-6-7-8-9-10-12(15)17-13(16)11(2)14;/h11,14H,3-10H2,1-2H3;
InChIKeyGDDOAFSOVXEEIB-UHFFFAOYSA-N
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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sodium;hydride;2-hydroxypropanoyl hexanoate
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2-(2-hydroxypropanoyloxy)propanoyl octanoate
CID 54223275
calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate
CID 174485858
CID 175702847
CID 175702847
[(2S)-2-aminopropanoyl] undecanoate
CID 90134834
cesium 1-octadecanoyloxy-1-oxopropan-2-olate
CID 23662803
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
2,3-dihydroxypropanoyl icosanoate
CID 89407188

Frequently Asked Questions

What is the IUPAC name of CID 87243127?
The IUPAC name of CID 87243127 (CID 87243127) is not available.
What is the SMILES notation for CID 87243127?
The canonical SMILES for CID 87243127 is CCCCCCCCCC(=O)OC(=O)C(C)O.[Na].
What is the InChIKey of CID 87243127?
The InChIKey is GDDOAFSOVXEEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4.Na/c1-3-4-5-6-7-8-9-10-12(15)17-13(16)11(2)14;/h11,14H,3-10H2,1-2H3;.
What are the key properties of CID 87243127?
CID 87243127 has a molecular weight of 267.32 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87243127 is sourced from PubChem (CID 87243127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).