1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane

C22H41O3P — CID 91716582

IUPAC1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane
SMILESCCCCCCOP(=O)(CCCC)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H41O3P/c1-3-5-7-8-10-24-26(23,12-6-4-2)25-11-9-22-16-19-13-20(17-22)15-21(14-19)18-22/h19-21H,3-18H2,1-2H3
InChIKeySOARNALOAWWWBF-UHFFFAOYSA-N
MW384.54 g/mol
LogP7.20
Rot. Bonds13

About 1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane

1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane (PubChem CID 91716582) has the molecular formula C22H41O3P and a molecular weight of 384.54 g/mol. Its IUPAC name is 1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane.

Molecular Properties

Compound Name1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane
PubChem CID91716582
Molecular FormulaC22H41O3P
Molecular Weight384.54 g/mol
Exact Mass384.28
IUPAC Name1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane
SMILESCCCCCCOP(=O)(CCCC)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H41O3P/c1-3-5-7-8-10-24-26(23,12-6-4-2)25-11-9-22-16-19-13-20(17-22)15-21(14-19)18-22/h19-21H,3-18H2,1-2H3
InChIKeySOARNALOAWWWBF-UHFFFAOYSA-N
XLogP7.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 57.20
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(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
1-dihexoxyphosphoryltetradecane
CID 151638840
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748
1-diheptoxyphosphoryloctadecane
CID 153322672
1-dibutoxyphosphoryloctacosane
CID 141204672
1-hexyladamantane
CID 585171
1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane
CID 91716431
2-[butyl(dodecoxy)phosphoryl]oxyethylcyclohexane
CID 91716669

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane?
The IUPAC name of 1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane (CID 91716582) is 1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane.
What is the SMILES notation for 1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane?
The canonical SMILES for 1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane is CCCCCCOP(=O)(CCCC)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane?
The InChIKey is SOARNALOAWWWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41O3P/c1-3-5-7-8-10-24-26(23,12-6-4-2)25-11-9-22-16-19-13-20(17-22)15-21(14-19)18-22/h19-21H,3-18H2,1-2H3.
What are the key properties of 1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane?
1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane has a molecular weight of 384.54 g/mol, XLogP of 7.20, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl(hexoxy)phosphoryl]oxyethyl]adamantane is sourced from PubChem (CID 91716582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).