sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate

C21H39NaO4 — CID 88635824

IUPACsodium 5-heptyl-2-hydroxy-4-oxotetradecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)CC(O)C(=O)[O-].[Na+]
InChIInChI=1S/C21H40O4.Na/c1-3-5-7-9-10-12-14-16-18(15-13-11-8-6-4-2)19(22)17-20(23)21(24)25;/h18,20,23H,3-17H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyFXIBCMRPEVABBL-UHFFFAOYSA-M
MW378.53 g/mol
LogP1.18
Rot. Bonds18

About sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate

sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate (PubChem CID 88635824) has the molecular formula C21H39NaO4 and a molecular weight of 378.53 g/mol. Its IUPAC name is sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate.

Molecular Properties

Compound Namesodium 5-heptyl-2-hydroxy-4-oxotetradecanoate
PubChem CID88635824
Molecular FormulaC21H39NaO4
Molecular Weight378.53 g/mol
Exact Mass378.27
IUPAC Namesodium 5-heptyl-2-hydroxy-4-oxotetradecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)CC(O)C(=O)[O-].[Na+]
InChIInChI=1S/C21H40O4.Na/c1-3-5-7-9-10-12-14-16-18(15-13-11-8-6-4-2)19(22)17-20(23)21(24)25;/h18,20,23H,3-17H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyFXIBCMRPEVABBL-UHFFFAOYSA-M
XLogP1.18
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxyoctadecanoate
CID 21145041
2-hydroxydocosanoate
CID 22361325
azanium 2-hydroxydodecanoate
CID 139935066
zinc bis(2-hydroxyhexadecanoate)
CID 159204851
strontium bis(2-hydroxytetradecanoate)
CID 19990057
(2R)-2-hydroxyheptanoate
CID 7054559
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+)
CID 173116616
zinc bis(4-octyl-3-oxododecanoate)
CID 88804232
sodium (Z)-2-hydroxyicos-11-enoate
CID 141048065
magnesium bis(2-propyldodecanoate)
CID 21393972

Frequently Asked Questions

What is the IUPAC name of sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate?
The IUPAC name of sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate (CID 88635824) is sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate.
What is the SMILES notation for sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate?
The canonical SMILES for sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate is CCCCCCCCCC(CCCCCCC)C(=O)CC(O)C(=O)[O-].[Na+].
What is the InChIKey of sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate?
The InChIKey is FXIBCMRPEVABBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H40O4.Na/c1-3-5-7-9-10-12-14-16-18(15-13-11-8-6-4-2)19(22)17-20(23)21(24)25;/h18,20,23H,3-17H2,1-2H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate?
sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate has a molecular weight of 378.53 g/mol, XLogP of 1.18, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate is sourced from PubChem (CID 88635824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).