triheptatriacontan-19-yl phosphate

C111H225O4P — CID 87670645

IUPACtriheptatriacontan-19-yl phosphate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OP(=O)(OC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C111H225O4P/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-103-109(104-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)113-116(112,114-110(105-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)106-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)115-111(107-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)108-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6/h109-111H,7-108H2,1-6H3
InChIKeyQTPJWLJELSPGKN-UHFFFAOYSA-N
MW1654.99 g/mol
LogP43.16
Rot. Bonds108

About triheptatriacontan-19-yl phosphate

triheptatriacontan-19-yl phosphate (PubChem CID 87670645) has the molecular formula C111H225O4P and a molecular weight of 1654.99 g/mol. Its IUPAC name is triheptatriacontan-19-yl phosphate.

Molecular Properties

Compound Nametriheptatriacontan-19-yl phosphate
PubChem CID87670645
Molecular FormulaC111H225O4P
Molecular Weight1654.99 g/mol
Exact Mass1653.71
IUPAC Nametriheptatriacontan-19-yl phosphate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OP(=O)(OC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C111H225O4P/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-103-109(104-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)113-116(112,114-110(105-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)106-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)115-111(107-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)108-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6/h109-111H,7-108H2,1-6H3
InChIKeyQTPJWLJELSPGKN-UHFFFAOYSA-N
XLogP43.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds108
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001654.99
LogP ≤ 543.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

trioctan-3-yl phosphate
CID 22497520
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
tris(1,12-diethoxydodecan-5-yl) phosphate
CID 20550498
henicosan-4-yl dihydrogen phosphate
CID 175269897
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263
azane;decan-5-yl dihydrogen phosphate
CID 88685768
didecan-3-yl hydrogen phosphate
CID 22497654
2-methyldodecan-5-yl dihydrogen phosphate
CID 23120845
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
N-di(pentadecan-8-yloxy)phosphorylmethanesulfonamide
CID 167107333

Frequently Asked Questions

What is the IUPAC name of triheptatriacontan-19-yl phosphate?
The IUPAC name of triheptatriacontan-19-yl phosphate (CID 87670645) is triheptatriacontan-19-yl phosphate.
What is the SMILES notation for triheptatriacontan-19-yl phosphate?
The canonical SMILES for triheptatriacontan-19-yl phosphate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OP(=O)(OC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of triheptatriacontan-19-yl phosphate?
The InChIKey is QTPJWLJELSPGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H225O4P/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-103-109(104-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)113-116(112,114-110(105-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)106-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)115-111(107-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)108-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6/h109-111H,7-108H2,1-6H3.
What are the key properties of triheptatriacontan-19-yl phosphate?
triheptatriacontan-19-yl phosphate has a molecular weight of 1654.99 g/mol, XLogP of 43.16, 108 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triheptatriacontan-19-yl phosphate is sourced from PubChem (CID 87670645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).