methyl octadec-9-enyl hydrogen phosphate

C19H39O4P — CID 90872406

IUPACmethyl octadec-9-enyl hydrogen phosphate
SMILESCCCCCCCCC=CCCCCCCCCOP(=O)(O)OC
InChIInChI=1S/C19H39O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24(20,21)22-2/h10-11H,3-9,12-19H2,1-2H3,(H,20,21)
InChIKeyQRBWGWCMGFTTFR-UHFFFAOYSA-N
MW362.49 g/mol
LogP6.79
Rot. Bonds18

About methyl octadec-9-enyl hydrogen phosphate

methyl octadec-9-enyl hydrogen phosphate (PubChem CID 90872406) has the molecular formula C19H39O4P and a molecular weight of 362.49 g/mol. Its IUPAC name is methyl octadec-9-enyl hydrogen phosphate.

Molecular Properties

Compound Namemethyl octadec-9-enyl hydrogen phosphate
PubChem CID90872406
Molecular FormulaC19H39O4P
Molecular Weight362.49 g/mol
Exact Mass362.26
IUPAC Namemethyl octadec-9-enyl hydrogen phosphate
SMILESCCCCCCCCC=CCCCCCCCCOP(=O)(O)OC
InChIInChI=1S/C19H39O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24(20,21)22-2/h10-11H,3-9,12-19H2,1-2H3,(H,20,21)
InChIKeyQRBWGWCMGFTTFR-UHFFFAOYSA-N
XLogP6.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 56.79
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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Related Compounds

methyl octyl hydrogen phosphate
CID 13032455
methyl pentadecyl hydrogen phosphate
CID 175295583
azane;methyl octyl hydrogen phosphate
CID 175087561
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
CID 143491024
iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid
CID 87602188
[(Z)-octadec-9-enoxy]-propylphosphinic acid
CID 139947162
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618
hexadecyl hexyl hydrogen phosphate
CID 15132676
2-heptadecoxyethyl methyl hydrogen phosphate
CID 175908043

Frequently Asked Questions

What is the IUPAC name of methyl octadec-9-enyl hydrogen phosphate?
The IUPAC name of methyl octadec-9-enyl hydrogen phosphate (CID 90872406) is methyl octadec-9-enyl hydrogen phosphate.
What is the SMILES notation for methyl octadec-9-enyl hydrogen phosphate?
The canonical SMILES for methyl octadec-9-enyl hydrogen phosphate is CCCCCCCCC=CCCCCCCCCOP(=O)(O)OC.
What is the InChIKey of methyl octadec-9-enyl hydrogen phosphate?
The InChIKey is QRBWGWCMGFTTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24(20,21)22-2/h10-11H,3-9,12-19H2,1-2H3,(H,20,21).
What are the key properties of methyl octadec-9-enyl hydrogen phosphate?
methyl octadec-9-enyl hydrogen phosphate has a molecular weight of 362.49 g/mol, XLogP of 6.79, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadec-9-enyl hydrogen phosphate is sourced from PubChem (CID 90872406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).