CID 87119570

C20H40NaO3 — CID 87119570

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CO.[Na]
InChIInChI=1S/C20H40O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21;/h21H,2-19H2,1H3;
InChIKeyCWOQMGZNJJHINB-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.40
Rot. Bonds18

About CID 87119570

CID 87119570 (PubChem CID 87119570) has the molecular formula C20H40NaO3 and a molecular weight of 351.53 g/mol.

Molecular Properties

Compound NameCID 87119570
PubChem CID87119570
Molecular FormulaC20H40NaO3
Molecular Weight351.53 g/mol
Exact Mass351.29
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CO.[Na]
InChIInChI=1S/C20H40O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21;/h21H,2-19H2,1H3;
InChIKeyCWOQMGZNJJHINB-UHFFFAOYSA-N
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexacosyl 2-hydroxyacetate
CID 156789960
sodium;hydride;tetradecyl 2-hydroxyacetate
CID 174584352
6-butoxyhexyl 2-hydroxyacetate
CID 151151015
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tridecyl 2-hydroxyacetate
CID 159507020
6-hydroxytridecyl 2-hydroxyacetate
CID 121405219
magnesium;butyl 2-hydroxyacetate;hydride
CID 173215691
butane;dodecyl butanoate
CID 91569021
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
nonyl 3-hydroxypropanoate
CID 139821975
nonadecyl hexatriacontanoate
CID 168953130

Frequently Asked Questions

What is the IUPAC name of CID 87119570?
The IUPAC name of CID 87119570 (CID 87119570) is not available.
What is the SMILES notation for CID 87119570?
The canonical SMILES for CID 87119570 is CCCCCCCCCCCCCCCCCCOC(=O)CO.[Na].
What is the InChIKey of CID 87119570?
The InChIKey is CWOQMGZNJJHINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21;/h21H,2-19H2,1H3;.
What are the key properties of CID 87119570?
CID 87119570 has a molecular weight of 351.53 g/mol, XLogP of 5.40, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87119570 is sourced from PubChem (CID 87119570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).