CID 131874851

C19H37NaO6P — CID 131874851

IUPAC—
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O1.[Na]
InChIInChI=1S/C19H37O6P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)23-16-18-17-24-26(21,22)25-18;/h18H,2-17H2,1H3,(H,21,22);/t18-;/m1./s1
InChIKeyITGGBWSEYUTAFM-GMUIIQOCSA-N
MW415.46 g/mol
LogP5.15
Rot. Bonds16

About CID 131874851

CID 131874851 (PubChem CID 131874851) has the molecular formula C19H37NaO6P and a molecular weight of 415.46 g/mol.

Molecular Properties

Compound NameCID 131874851
PubChem CID131874851
Molecular FormulaC19H37NaO6P
Molecular Weight415.46 g/mol
Exact Mass415.22
IUPAC Name—
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O1.[Na]
InChIInChI=1S/C19H37O6P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)23-16-18-17-24-26(21,22)25-18;/h18H,2-17H2,1H3,(H,21,22);/t18-;/m1./s1
InChIKeyITGGBWSEYUTAFM-GMUIIQOCSA-N
XLogP5.15
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]methyl octadecanoate
CID 52922108
(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate
CID 51040919
(2-hydroxy-2-oxo-1,2λ5-oxaphospholan-5-yl)methyl decanoate
CID 101405193
(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate
CID 11711987
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
(2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate
CID 53358655
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate
CID 101106650
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146

Frequently Asked Questions

What is the IUPAC name of CID 131874851?
The IUPAC name of CID 131874851 (CID 131874851) is not available.
What is the SMILES notation for CID 131874851?
The canonical SMILES for CID 131874851 is CCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O1.[Na].
What is the InChIKey of CID 131874851?
The InChIKey is ITGGBWSEYUTAFM-GMUIIQOCSA-N. The full InChI is InChI=1S/C19H37O6P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)23-16-18-17-24-26(21,22)25-18;/h18H,2-17H2,1H3,(H,21,22);/t18-;/m1./s1.
What are the key properties of CID 131874851?
CID 131874851 has a molecular weight of 415.46 g/mol, XLogP of 5.15, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131874851 is sourced from PubChem (CID 131874851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).