2-hydroxyethyl octadec-9-enoate;phosphoric acid

C20H41O7P — CID 170851816

IUPAC2-hydroxyethyl octadec-9-enoate;phosphoric acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCO.O=P(O)(O)O
InChIInChI=1S/C20H38O3.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21;1-5(2,3)4/h9-10,21H,2-8,11-19H2,1H3;(H3,1,2,3,4)
InChIKeyHCGUXYGATJHUTB-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.63
Rot. Bonds17

About 2-hydroxyethyl octadec-9-enoate;phosphoric acid

2-hydroxyethyl octadec-9-enoate;phosphoric acid (PubChem CID 170851816) has the molecular formula C20H41O7P and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-hydroxyethyl octadec-9-enoate;phosphoric acid.

Molecular Properties

Compound Name2-hydroxyethyl octadec-9-enoate;phosphoric acid
PubChem CID170851816
Molecular FormulaC20H41O7P
Molecular Weight424.52 g/mol
Exact Mass424.26
IUPAC Name2-hydroxyethyl octadec-9-enoate;phosphoric acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCO.O=P(O)(O)O
InChIInChI=1S/C20H38O3.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21;1-5(2,3)4/h9-10,21H,2-8,11-19H2,1H3;(H3,1,2,3,4)
InChIKeyHCGUXYGATJHUTB-UHFFFAOYSA-N
XLogP4.63
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

ethene;2-hydroxyethyl (Z)-octadec-9-enoate
CID 173424780
propan-1-ol;propyl octadec-9-enoate
CID 173390111
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
CID 22179243
27-hydroxyheptacosyl icos-11-enoate
CID 170564361
19-hydroxynonadecyl (Z)-hexadec-9-enoate
CID 166097732
[(Z)-non-3-enyl] 8-hydroxyoctanoate
CID 172621176
25-hydroxypentacosyl icos-13-enoate
CID 166097569
19-hydroxynonadecyl icos-13-enoate
CID 166097726
32-hydroxydotriacontyl icos-13-enoate
CID 166098294
4-hydroxybutyl (Z)-octadec-9-enoate
CID 6432871
13-hydroxytridecyl tetracos-15-enoate
CID 166098217
29-hydroxynonacosyl (Z)-octadec-9-enoate
CID 166098493

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl octadec-9-enoate;phosphoric acid?
The IUPAC name of 2-hydroxyethyl octadec-9-enoate;phosphoric acid (CID 170851816) is 2-hydroxyethyl octadec-9-enoate;phosphoric acid.
What is the SMILES notation for 2-hydroxyethyl octadec-9-enoate;phosphoric acid?
The canonical SMILES for 2-hydroxyethyl octadec-9-enoate;phosphoric acid is CCCCCCCCC=CCCCCCCCC(=O)OCCO.O=P(O)(O)O.
What is the InChIKey of 2-hydroxyethyl octadec-9-enoate;phosphoric acid?
The InChIKey is HCGUXYGATJHUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21;1-5(2,3)4/h9-10,21H,2-8,11-19H2,1H3;(H3,1,2,3,4).
What are the key properties of 2-hydroxyethyl octadec-9-enoate;phosphoric acid?
2-hydroxyethyl octadec-9-enoate;phosphoric acid has a molecular weight of 424.52 g/mol, XLogP of 4.63, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl octadec-9-enoate;phosphoric acid is sourced from PubChem (CID 170851816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).