tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate

C54H105O4P — CID 140554200

IUPACtris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate
SMILESC=CCC(CCC(C)CCCC(C)CC)C(C)COP(=O)(OCC(C)C(CC=C)CCC(C)CCCC(C)CC)OCC(C)C(CC=C)CCC(C)CCCC(C)CC
InChIInChI=1S/C54H105O4P/c1-16-25-52(37-34-46(10)31-22-28-43(7)19-4)49(13)40-56-59(55,57-41-50(14)53(26-17-2)38-35-47(11)32-23-29-44(8)20-5)58-42-51(15)54(27-18-3)39-36-48(12)33-24-30-45(9)21-6/h16-18,43-54H,1-3,19-42H2,4-15H3
InChIKeyCHPWEJZDPSWWBY-UHFFFAOYSA-N
MW849.40 g/mol
LogP18.53
Rot. Bonds42

About tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate

tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate (PubChem CID 140554200) has the molecular formula C54H105O4P and a molecular weight of 849.40 g/mol. Its IUPAC name is tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate.

Molecular Properties

Compound Nametris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate
PubChem CID140554200
Molecular FormulaC54H105O4P
Molecular Weight849.40 g/mol
Exact Mass848.78
IUPAC Nametris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate
SMILESC=CCC(CCC(C)CCCC(C)CC)C(C)COP(=O)(OCC(C)C(CC=C)CCC(C)CCCC(C)CC)OCC(C)C(CC=C)CCC(C)CCCC(C)CC
InChIInChI=1S/C54H105O4P/c1-16-25-52(37-34-46(10)31-22-28-43(7)19-4)49(13)40-56-59(55,57-41-50(14)53(26-17-2)38-35-47(11)32-23-29-44(8)20-5)58-42-51(15)54(27-18-3)39-36-48(12)33-24-30-45(9)21-6/h16-18,43-54H,1-3,19-42H2,4-15H3
InChIKeyCHPWEJZDPSWWBY-UHFFFAOYSA-N
XLogP18.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.40
LogP ≤ 518.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-enyl] dihydrogen phosphate
CID 138753328
[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate
CID 156595820
[(E)-21-methyldocos-8-enyl] 2-methylpropyl hydrogen phosphate
CID 6450430
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
10,11-Bis(7-undec-10-enylperoxyheptyl)icosane
CID 57978999
[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] dihydrogen phosphate
CID 59492257
2-Ethyloctadeca-9,12,15-trienyl dihydrogen phosphate
CID 72306473
2,6-Dimethyloct-7-enyl dihydrogen phosphate
CID 87240044
[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoxy]-hydroxy-oxophosphanium
CID 87558656
Tris(5,7-dimethyl-4-prop-1-en-2-yloct-7-en-3-yl) phosphate
CID 87712541

Frequently Asked Questions

What is the IUPAC name of tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate?
The IUPAC name of tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate (CID 140554200) is tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate.
What is the SMILES notation for tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate?
The canonical SMILES for tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate is C=CCC(CCC(C)CCCC(C)CC)C(C)COP(=O)(OCC(C)C(CC=C)CCC(C)CCCC(C)CC)OCC(C)C(CC=C)CCC(C)CCCC(C)CC.
What is the InChIKey of tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate?
The InChIKey is CHPWEJZDPSWWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H105O4P/c1-16-25-52(37-34-46(10)31-22-28-43(7)19-4)49(13)40-56-59(55,57-41-50(14)53(26-17-2)38-35-47(11)32-23-29-44(8)20-5)58-42-51(15)54(27-18-3)39-36-48(12)33-24-30-45(9)21-6/h16-18,43-54H,1-3,19-42H2,4-15H3.
What are the key properties of tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate?
tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate has a molecular weight of 849.40 g/mol, XLogP of 18.53, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,6,10-trimethyl-3-prop-2-enyldodecyl) phosphate is sourced from PubChem (CID 140554200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).