2-octadec-9-enyloxirane;phosphoric acid

C20H41O5P — CID 173288867

IUPAC2-octadec-9-enyloxirane;phosphoric acid
SMILESCCCCCCCCC=CCCCCCCCCC1CO1.O=P(O)(O)O
InChIInChI=1S/C20H38O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21-20;1-5(2,3)4/h9-10,20H,2-8,11-19H2,1H3;(H3,1,2,3,4)
InChIKeyFVZABBHFYHNCCJ-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.88
Rot. Bonds16

About 2-octadec-9-enyloxirane;phosphoric acid

2-octadec-9-enyloxirane;phosphoric acid (PubChem CID 173288867) has the molecular formula C20H41O5P and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-octadec-9-enyloxirane;phosphoric acid.

Molecular Properties

Compound Name2-octadec-9-enyloxirane;phosphoric acid
PubChem CID173288867
Molecular FormulaC20H41O5P
Molecular Weight392.52 g/mol
Exact Mass392.27
IUPAC Name2-octadec-9-enyloxirane;phosphoric acid
SMILESCCCCCCCCC=CCCCCCCCCC1CO1.O=P(O)(O)O
InChIInChI=1S/C20H38O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21-20;1-5(2,3)4/h9-10,20H,2-8,11-19H2,1H3;(H3,1,2,3,4)
InChIKeyFVZABBHFYHNCCJ-UHFFFAOYSA-N
XLogP5.88
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-nonadec-10-enyloxirane
CID 54194145
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane
CID 174419582
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-tetratetracontyloxirane
CID 102093754
2-hexadecyloxirane;tetradecane
CID 174899291
[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
CID 91936393
[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
CID 58758375
(2R)-2-pentyloxirane
CID 11147691

Frequently Asked Questions

What is the IUPAC name of 2-octadec-9-enyloxirane;phosphoric acid?
The IUPAC name of 2-octadec-9-enyloxirane;phosphoric acid (CID 173288867) is 2-octadec-9-enyloxirane;phosphoric acid.
What is the SMILES notation for 2-octadec-9-enyloxirane;phosphoric acid?
The canonical SMILES for 2-octadec-9-enyloxirane;phosphoric acid is CCCCCCCCC=CCCCCCCCCC1CO1.O=P(O)(O)O.
What is the InChIKey of 2-octadec-9-enyloxirane;phosphoric acid?
The InChIKey is FVZABBHFYHNCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21-20;1-5(2,3)4/h9-10,20H,2-8,11-19H2,1H3;(H3,1,2,3,4).
What are the key properties of 2-octadec-9-enyloxirane;phosphoric acid?
2-octadec-9-enyloxirane;phosphoric acid has a molecular weight of 392.52 g/mol, XLogP of 5.88, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadec-9-enyloxirane;phosphoric acid is sourced from PubChem (CID 173288867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).