(Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate

C39H57O5P — CID 174479178

IUPAC(Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCO.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H21O4P.C18H36O/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h4-15H,1-3H3;9-10,19H,2-8,11-18H2,1H3/b;10-9-
InChIKeyBANCUXJSHJTLRC-SVMKZPJVSA-N
MW636.85 g/mol
LogP12.27
Rot. Bonds21

About (Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate

(Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate (PubChem CID 174479178) has the molecular formula C39H57O5P and a molecular weight of 636.85 g/mol. Its IUPAC name is (Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate.

Molecular Properties

Compound Name(Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate
PubChem CID174479178
Molecular FormulaC39H57O5P
Molecular Weight636.85 g/mol
Exact Mass636.39
IUPAC Name(Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCO.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H21O4P.C18H36O/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h4-15H,1-3H3;9-10,19H,2-8,11-18H2,1H3/b;10-9-
InChIKeyBANCUXJSHJTLRC-SVMKZPJVSA-N
XLogP12.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.85
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-octadec-9-en-1-ol;phosphoric acid
CID 18003832
didodecyl (4-methylphenyl) phosphate
CID 22637276
(E)-heptadec-7-en-1-ol
CID 19790013
(5Z,11Z)-icosa-5,11-dien-1-ol
CID 51353972
octadec-9-en-1-ol
CID 8927
henicos-10-en-1-ol
CID 86069169
(Z)-octadec-7-en-1-ol
CID 13338918
(E)-henicos-12-en-1-ol
CID 19702453
hexacos-17-en-1-ol
CID 139697197
(E)-heptadec-5-en-1-ol
CID 170849266
(Z)-triacont-9-en-1-ol
CID 170943144
(E)-docos-9-en-1-ol
CID 23502502

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate?
The IUPAC name of (Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate (CID 174479178) is (Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate.
What is the SMILES notation for (Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate?
The canonical SMILES for (Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate is CCCCCCCC/C=C\CCCCCCCCO.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.
What is the InChIKey of (Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate?
The InChIKey is BANCUXJSHJTLRC-SVMKZPJVSA-N. The full InChI is InChI=1S/C21H21O4P.C18H36O/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h4-15H,1-3H3;9-10,19H,2-8,11-18H2,1H3/b;10-9-.
What are the key properties of (Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate?
(Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate has a molecular weight of 636.85 g/mol, XLogP of 12.27, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-en-1-ol;tris(4-methylphenyl) phosphate is sourced from PubChem (CID 174479178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).