diethyl hydrogen phosphate;non-4-ene

C13H29O4P — CID 175929703

IUPACdiethyl hydrogen phosphate;non-4-ene
SMILESCCCC=CCCCC.CCOP(=O)(O)OCC
InChIInChI=1S/C9H18.C4H11O4P/c1-3-5-7-9-8-6-4-2;1-3-7-9(5,6)8-4-2/h7,9H,3-6,8H2,1-2H3;3-4H2,1-2H3,(H,5,6)
InChIKeyXYLNYLRCALYDLV-UHFFFAOYSA-N
MW280.34 g/mol
LogP4.69
Rot. Bonds9

About diethyl hydrogen phosphate;non-4-ene

diethyl hydrogen phosphate;non-4-ene (PubChem CID 175929703) has the molecular formula C13H29O4P and a molecular weight of 280.34 g/mol. Its IUPAC name is diethyl hydrogen phosphate;non-4-ene.

Molecular Properties

Compound Namediethyl hydrogen phosphate;non-4-ene
PubChem CID175929703
Molecular FormulaC13H29O4P
Molecular Weight280.34 g/mol
Exact Mass280.18
IUPAC Namediethyl hydrogen phosphate;non-4-ene
SMILESCCCC=CCCCC.CCOP(=O)(O)OCC
InChIInChI=1S/C9H18.C4H11O4P/c1-3-5-7-9-8-6-4-2;1-3-7-9(5,6)8-4-2/h7,9H,3-6,8H2,1-2H3;3-4H2,1-2H3,(H,5,6)
InChIKeyXYLNYLRCALYDLV-UHFFFAOYSA-N
XLogP4.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 54.69
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

[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-[(E)-tridec-9-enoyl]oxypropan-2-yl] (Z)-tetradec-9-enoate
CID 154815621
copper;diethyl hydrogen phosphate
CID 174593393
diethyl hydrogen phosphate;phosphoric acid
CID 87753541
CID 54611578
CID 54611578
diethyl hydrogen phosphate;sulfane
CID 88774651
diethyl hydrogen phosphate;scandium
CID 54607585
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] henicosanoate
CID 138297597
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] tetracosanoate
CID 138267115
2-ethoxyacetic acid;non-4-ene
CID 175736299
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tridec-9-enoyl]oxypropyl] (Z)-tridec-9-enoate
CID 138204047
pentadeca-4,10-diene
CID 54306056
(4E,9Z)-tetradeca-4,9-diene
CID 152732976

Frequently Asked Questions

What is the IUPAC name of diethyl hydrogen phosphate;non-4-ene?
The IUPAC name of diethyl hydrogen phosphate;non-4-ene (CID 175929703) is diethyl hydrogen phosphate;non-4-ene.
What is the SMILES notation for diethyl hydrogen phosphate;non-4-ene?
The canonical SMILES for diethyl hydrogen phosphate;non-4-ene is CCCC=CCCCC.CCOP(=O)(O)OCC.
What is the InChIKey of diethyl hydrogen phosphate;non-4-ene?
The InChIKey is XYLNYLRCALYDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C4H11O4P/c1-3-5-7-9-8-6-4-2;1-3-7-9(5,6)8-4-2/h7,9H,3-6,8H2,1-2H3;3-4H2,1-2H3,(H,5,6).
What are the key properties of diethyl hydrogen phosphate;non-4-ene?
diethyl hydrogen phosphate;non-4-ene has a molecular weight of 280.34 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl hydrogen phosphate;non-4-ene is sourced from PubChem (CID 175929703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).