2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate

C22H45O4P — CID 20841425

IUPAC2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(O)OCC(C)C
InChIInChI=1S/C22H45O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27(23,24)26-21-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3,(H,23,24)/b12-11-
InChIKeyKHKLTXCYQKFSKM-QXMHVHEDSA-N
MW404.57 g/mol
LogP7.81
Rot. Bonds20

About 2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate

2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate (PubChem CID 20841425) has the molecular formula C22H45O4P and a molecular weight of 404.57 g/mol. Its IUPAC name is 2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate
PubChem CID20841425
Molecular FormulaC22H45O4P
Molecular Weight404.57 g/mol
Exact Mass404.31
IUPAC Name2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(O)OCC(C)C
InChIInChI=1S/C22H45O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27(23,24)26-21-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3,(H,23,24)/b12-11-
InChIKeyKHKLTXCYQKFSKM-QXMHVHEDSA-N
XLogP7.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate?
The IUPAC name of 2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate (CID 20841425) is 2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate.
What is the SMILES notation for 2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate?
The canonical SMILES for 2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate is CCCCCCCC/C=C\CCCCCCCCOP(=O)(O)OCC(C)C.
What is the InChIKey of 2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate?
The InChIKey is KHKLTXCYQKFSKM-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H45O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27(23,24)26-21-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3,(H,23,24)/b12-11-.
What are the key properties of 2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate?
2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate has a molecular weight of 404.57 g/mol, XLogP of 7.81, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl [(Z)-octadec-9-enyl] hydrogen phosphate is sourced from PubChem (CID 20841425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).