1-[bis(2-methylpropoxy)phosphoryl]hexadecane

C24H51O3P — CID 172712783

IUPAC1-[bis(2-methylpropoxy)phosphoryl]hexadecane
SMILESCCCCCCCCCCCCCCCCP(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C24H51O3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(25,26-21-23(2)3)27-22-24(4)5/h23-24H,6-22H2,1-5H3
InChIKeyFLRCMPBJKSCYLK-UHFFFAOYSA-N
MW418.64 g/mol
LogP9.01
Rot. Bonds21

About 1-[bis(2-methylpropoxy)phosphoryl]hexadecane

1-[bis(2-methylpropoxy)phosphoryl]hexadecane (PubChem CID 172712783) has the molecular formula C24H51O3P and a molecular weight of 418.64 g/mol. Its IUPAC name is 1-[bis(2-methylpropoxy)phosphoryl]hexadecane.

Molecular Properties

Compound Name1-[bis(2-methylpropoxy)phosphoryl]hexadecane
PubChem CID172712783
Molecular FormulaC24H51O3P
Molecular Weight418.64 g/mol
Exact Mass418.36
IUPAC Name1-[bis(2-methylpropoxy)phosphoryl]hexadecane
SMILESCCCCCCCCCCCCCCCCP(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C24H51O3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(25,26-21-23(2)3)27-22-24(4)5/h23-24H,6-22H2,1-5H3
InChIKeyFLRCMPBJKSCYLK-UHFFFAOYSA-N
XLogP9.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 59.01
H-Bond Donors ≤ 50
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

1-[butyl(2-methylpropoxy)phosphoryl]oxyoctadecane
CID 91716506
1-[butyl(2-methylpropoxy)phosphoryl]oxydodecane
CID 91716241
1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane
CID 91716510
1-[butyl(2-methylpropoxy)phosphoryl]oxytridec-2-yne
CID 91716184
1-diethoxyphosphoryldecane
CID 2773697
1-diethoxyphosphorylundecane
CID 57360026
1-dihexoxyphosphoryltetradecane
CID 151638840
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748
1-diheptoxyphosphoryloctadecane
CID 153322672
1-dibutoxyphosphoryloctacosane
CID 141204672
1-di(propan-2-yloxy)phosphoryltetracosane
CID 23336035

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-methylpropoxy)phosphoryl]hexadecane?
The IUPAC name of 1-[bis(2-methylpropoxy)phosphoryl]hexadecane (CID 172712783) is 1-[bis(2-methylpropoxy)phosphoryl]hexadecane.
What is the SMILES notation for 1-[bis(2-methylpropoxy)phosphoryl]hexadecane?
The canonical SMILES for 1-[bis(2-methylpropoxy)phosphoryl]hexadecane is CCCCCCCCCCCCCCCCP(=O)(OCC(C)C)OCC(C)C.
What is the InChIKey of 1-[bis(2-methylpropoxy)phosphoryl]hexadecane?
The InChIKey is FLRCMPBJKSCYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(25,26-21-23(2)3)27-22-24(4)5/h23-24H,6-22H2,1-5H3.
What are the key properties of 1-[bis(2-methylpropoxy)phosphoryl]hexadecane?
1-[bis(2-methylpropoxy)phosphoryl]hexadecane has a molecular weight of 418.64 g/mol, XLogP of 9.01, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methylpropoxy)phosphoryl]hexadecane is sourced from PubChem (CID 172712783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).