(E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol

C21H41O5P — CID 130235873

IUPAC(E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)COP1(=O)OCCO1
InChIInChI=1S/C21H41O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(22)20(2)19-26-27(23)24-17-18-25-27/h15-16,20-22H,3-14,17-19H2,1-2H3/b16-15+/t20-,21+/m0/s1
InChIKeyJYAYGYUIIRFOOY-RJCGUJTNSA-N
MW404.53 g/mol
LogP6.41
Rot. Bonds17

About (E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol

(E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol (PubChem CID 130235873) has the molecular formula C21H41O5P and a molecular weight of 404.53 g/mol. Its IUPAC name is (E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol
PubChem CID130235873
Molecular FormulaC21H41O5P
Molecular Weight404.53 g/mol
Exact Mass404.27
IUPAC Name(E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)COP1(=O)OCCO1
InChIInChI=1S/C21H41O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(22)20(2)19-26-27(23)24-17-18-25-27/h15-16,20-22H,3-14,17-19H2,1-2H3/b16-15+/t20-,21+/m0/s1
InChIKeyJYAYGYUIIRFOOY-RJCGUJTNSA-N
XLogP6.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

undec-3-en-2-ol
CID 174515693
(Z,2R)-non-3-en-2-ol
CID 11040800
(E,2R,3S)-2-methyl-1-triethylsilyloxynon-4-en-3-ol
CID 134945880
(E,4R,5S)-4-chlorohexadec-6-en-5-ol
CID 101447478
[(E,2S,3S)-2-azido-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
CID 162672091
2-amino-1-methoxyoctadec-4-en-3-ol
CID 54490244
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
(E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal
CID 139024678
(E,2S,3S)-3-methylundec-4-en-2-ol
CID 10465011
(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol
CID 140541829
(Z,2S,3R)-non-4-ene-2,3-diol
CID 11321105
[(E,2S,3S)-2-amino-3-hydroxypentadec-4-enyl] dihydrogen phosphate
CID 10149938

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol?
The IUPAC name of (E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol (CID 130235873) is (E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol.
What is the SMILES notation for (E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol?
The canonical SMILES for (E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)COP1(=O)OCCO1.
What is the InChIKey of (E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol?
The InChIKey is JYAYGYUIIRFOOY-RJCGUJTNSA-N. The full InChI is InChI=1S/C21H41O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(22)20(2)19-26-27(23)24-17-18-25-27/h15-16,20-22H,3-14,17-19H2,1-2H3/b16-15+/t20-,21+/m0/s1.
What are the key properties of (E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol?
(E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol has a molecular weight of 404.53 g/mol, XLogP of 6.41, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-methyl-1-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]octadec-4-en-3-ol is sourced from PubChem (CID 130235873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).