8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane

C31H63O2P — CID 166789156

IUPAC8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane
SMILESCCCCCCCC(CCCCCCC)OP(C)(=O)/C=C/C(CCCCCC)CCCCCC
InChIInChI=1S/C31H63O2P/c1-6-10-14-18-22-26-31(27-23-19-15-11-7-2)33-34(5,32)29-28-30(24-20-16-12-8-3)25-21-17-13-9-4/h28-31H,6-27H2,1-5H3/b29-28+
InChIKeyPCQPGLHMHLXPQZ-ZQHSETAFSA-N
MW498.82 g/mol
LogP12.07
Rot. Bonds26

About 8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane

8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane (PubChem CID 166789156) has the molecular formula C31H63O2P and a molecular weight of 498.82 g/mol. Its IUPAC name is 8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane.

Molecular Properties

Compound Name8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane
PubChem CID166789156
Molecular FormulaC31H63O2P
Molecular Weight498.82 g/mol
Exact Mass498.46
IUPAC Name8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane
SMILESCCCCCCCC(CCCCCCC)OP(C)(=O)/C=C/C(CCCCCC)CCCCCC
InChIInChI=1S/C31H63O2P/c1-6-10-14-18-22-26-31(27-23-19-15-11-7-2)33-34(5,32)29-28-30(24-20-16-12-8-3)25-21-17-13-9-4/h28-31H,6-27H2,1-5H3/b29-28+
InChIKeyPCQPGLHMHLXPQZ-ZQHSETAFSA-N
XLogP12.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.82
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-Methoxy-4-non-1-en-3-yl-6-undecyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 75986753
(2S,4S,6S)-2-methoxy-4-[(3S)-non-1-en-3-yl]-6-undecyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 53240248
1-[6-Methylhept-1-enyl(octoxy)phosphoryl]oxyoctane
CID 54158121
2-ethylhexyl-[(Z)-octadec-9-enoxy]phosphinic acid
CID 87547695
2-Ethylhexyl(octadec-9-enoxy)phosphinic acid
CID 91447193
Tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate
CID 140554200
Bis(2-ethylhexyl) 4-ethyloct-1-en-3-yl phosphate
CID 141012391
7-[(E)-2-[methyl(octan-2-yloxy)phosphoryl]ethenyl]tetradecane
CID 155378083
7-[(E)-2-[methyl(pentadecan-8-yloxy)phosphoryl]ethenyl]tetradecane
CID 156148135
[(E)-3-hexyldec-1-enyl]-pentadecan-8-yloxyphosphinic acid
CID 156291896
[(E)-3-hexyldec-1-enyl]-octan-2-yloxyphosphinic acid
CID 156292347
2,5,8,11-Tetrakis(prop-2-enyl)heptadecyl dihydrogen phosphate
CID 174714902

Frequently Asked Questions

What is the IUPAC name of 8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane?
The IUPAC name of 8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane (CID 166789156) is 8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane.
What is the SMILES notation for 8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane?
The canonical SMILES for 8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane is CCCCCCCC(CCCCCCC)OP(C)(=O)/C=C/C(CCCCCC)CCCCCC.
What is the InChIKey of 8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane?
The InChIKey is PCQPGLHMHLXPQZ-ZQHSETAFSA-N. The full InChI is InChI=1S/C31H63O2P/c1-6-10-14-18-22-26-31(27-23-19-15-11-7-2)33-34(5,32)29-28-30(24-20-16-12-8-3)25-21-17-13-9-4/h28-31H,6-27H2,1-5H3/b29-28+.
What are the key properties of 8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane?
8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane has a molecular weight of 498.82 g/mol, XLogP of 12.07, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(E)-3-hexylnon-1-enyl]-methylphosphoryl]oxypentadecane is sourced from PubChem (CID 166789156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).