2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane

C17H35O3P — CID 91716564

IUPAC2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane
SMILESCCCCCOP(=O)(CCCC)OCCC1CCCCC1
InChIInChI=1S/C17H35O3P/c1-3-5-10-14-19-21(18,16-6-4-2)20-15-13-17-11-8-7-9-12-17/h17H,3-16H2,1-2H3
InChIKeyYRRQVYCEAQUFSX-UHFFFAOYSA-N
MW318.44 g/mol
LogP6.17
Rot. Bonds12

About 2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane

2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane (PubChem CID 91716564) has the molecular formula C17H35O3P and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane.

Molecular Properties

Compound Name2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane
PubChem CID91716564
Molecular FormulaC17H35O3P
Molecular Weight318.44 g/mol
Exact Mass318.23
IUPAC Name2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane
SMILESCCCCCOP(=O)(CCCC)OCCC1CCCCC1
InChIInChI=1S/C17H35O3P/c1-3-5-10-14-19-21(18,16-6-4-2)20-15-13-17-11-8-7-9-12-17/h17H,3-16H2,1-2H3
InChIKeyYRRQVYCEAQUFSX-UHFFFAOYSA-N
XLogP6.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.44
LogP ≤ 56.17
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

2-[butyl(dodecoxy)phosphoryl]oxyethylcyclohexane
CID 91716669
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
[butoxy(butyl)phosphoryl]oxycyclohexane
CID 87506579
1-didecoxyphosphoryltetradecane
CID 151616748
1-dihexoxyphosphoryltetradecane
CID 151638840
1-dioctoxyphosphoryldecane
CID 141369437
1-diheptoxyphosphoryloctadecane
CID 153322672
1-[butyl(2,2-dimethylpropoxy)phosphoryl]oxyheptadecane
CID 91716431
1-dibutoxyphosphoryloctacosane
CID 141204672

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane?
The IUPAC name of 2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane (CID 91716564) is 2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane.
What is the SMILES notation for 2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane?
The canonical SMILES for 2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane is CCCCCOP(=O)(CCCC)OCCC1CCCCC1.
What is the InChIKey of 2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane?
The InChIKey is YRRQVYCEAQUFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35O3P/c1-3-5-10-14-19-21(18,16-6-4-2)20-15-13-17-11-8-7-9-12-17/h17H,3-16H2,1-2H3.
What are the key properties of 2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane?
2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane has a molecular weight of 318.44 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(pentoxy)phosphoryl]oxyethylcyclohexane is sourced from PubChem (CID 91716564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).