didecan-3-yl hydrogen phosphate

C20H43O4P — CID 22497654

IUPACdidecan-3-yl hydrogen phosphate
SMILESCCCCCCCC(CC)OP(=O)(O)OC(CC)CCCCCCC
InChIInChI=1S/C20H43O4P/c1-5-9-11-13-15-17-19(7-3)23-25(21,22)24-20(8-4)18-16-14-12-10-6-2/h19-20H,5-18H2,1-4H3,(H,21,22)
InChIKeyMRPPNHGPQMYCMX-UHFFFAOYSA-N
MW378.53 g/mol
LogP7.40
Rot. Bonds18

About didecan-3-yl hydrogen phosphate

didecan-3-yl hydrogen phosphate (PubChem CID 22497654) has the molecular formula C20H43O4P and a molecular weight of 378.53 g/mol. Its IUPAC name is didecan-3-yl hydrogen phosphate.

Molecular Properties

Compound Namedidecan-3-yl hydrogen phosphate
PubChem CID22497654
Molecular FormulaC20H43O4P
Molecular Weight378.53 g/mol
Exact Mass378.29
IUPAC Namedidecan-3-yl hydrogen phosphate
SMILESCCCCCCCC(CC)OP(=O)(O)OC(CC)CCCCCCC
InChIInChI=1S/C20H43O4P/c1-5-9-11-13-15-17-19(7-3)23-25(21,22)24-20(8-4)18-16-14-12-10-6-2/h19-20H,5-18H2,1-4H3,(H,21,22)
InChIKeyMRPPNHGPQMYCMX-UHFFFAOYSA-N
XLogP7.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

copper;octan-3-yl dihydrogen phosphate
CID 174493101
trioctan-3-yl phosphate
CID 22497520
3-octan-3-yloxyoctane;phosphoric acid
CID 118002382
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
dodecan-4-yl phosphono hydrogen phosphate
CID 88765863
disodium;octan-3-yl phosphate
CID 87948378
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
3-[methoxy(methyl)phosphoryl]oxyoctane
CID 170850834
henicosan-4-yl dihydrogen phosphate
CID 175269897
nonan-5-yl octadecyl hydrogen phosphate
CID 89345208

Frequently Asked Questions

What is the IUPAC name of didecan-3-yl hydrogen phosphate?
The IUPAC name of didecan-3-yl hydrogen phosphate (CID 22497654) is didecan-3-yl hydrogen phosphate.
What is the SMILES notation for didecan-3-yl hydrogen phosphate?
The canonical SMILES for didecan-3-yl hydrogen phosphate is CCCCCCCC(CC)OP(=O)(O)OC(CC)CCCCCCC.
What is the InChIKey of didecan-3-yl hydrogen phosphate?
The InChIKey is MRPPNHGPQMYCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O4P/c1-5-9-11-13-15-17-19(7-3)23-25(21,22)24-20(8-4)18-16-14-12-10-6-2/h19-20H,5-18H2,1-4H3,(H,21,22).
What are the key properties of didecan-3-yl hydrogen phosphate?
didecan-3-yl hydrogen phosphate has a molecular weight of 378.53 g/mol, XLogP of 7.40, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for didecan-3-yl hydrogen phosphate is sourced from PubChem (CID 22497654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).