[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate

C21H40O6P- — CID 58758375

IUPAC[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC1OCC(COP(=O)([O-])O)O1
InChIInChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-18-20(27-21)19-26-28(22,23)24/h9-10,20-21H,2-8,11-19H2,1H3,(H2,22,23,24)/p-1/b10-9-
InChIKeyJYSJPJHSNZETKQ-KTKRTIGZSA-M
MW419.52 g/mol
LogP5.24
Rot. Bonds18

About [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate

[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate (PubChem CID 58758375) has the molecular formula C21H40O6P- and a molecular weight of 419.52 g/mol. Its IUPAC name is [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
PubChem CID58758375
Molecular FormulaC21H40O6P-
Molecular Weight419.52 g/mol
Exact Mass419.26
IUPAC Name[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC1OCC(COP(=O)([O-])O)O1
InChIInChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-18-20(27-21)19-26-28(22,23)24/h9-10,20-21H,2-8,11-19H2,1H3,(H2,22,23,24)/p-1/b10-9-
InChIKeyJYSJPJHSNZETKQ-KTKRTIGZSA-M
XLogP5.24
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.24
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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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate?
The IUPAC name of [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate (CID 58758375) is [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate.
What is the SMILES notation for [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate?
The canonical SMILES for [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC1OCC(COP(=O)([O-])O)O1.
What is the InChIKey of [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate?
The InChIKey is JYSJPJHSNZETKQ-KTKRTIGZSA-M. The full InChI is InChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-18-20(27-21)19-26-28(22,23)24/h9-10,20-21H,2-8,11-19H2,1H3,(H2,22,23,24)/p-1/b10-9-.
What are the key properties of [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate?
[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate has a molecular weight of 419.52 g/mol, XLogP of 5.24, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate is sourced from PubChem (CID 58758375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).