1,5,9-tri(butan-2-yl)-phosphacyclododecane

C23H47P — CID 57175302

IUPAC1,5,9-tri(butan-2-yl)-phosphacyclododecane
SMILESCCC(C)C1CCCC(C(C)CC)CCCP(C(C)CC)CCC1
InChIInChI=1S/C23H47P/c1-7-19(4)22-13-10-14-23(20(5)8-2)16-12-18-24(17-11-15-22)21(6)9-3/h19-23H,7-18H2,1-6H3
InChIKeyUYRRTQMFNBVCBE-UHFFFAOYSA-N
MW354.60 g/mol
LogP8.34
Rot. Bonds6

About 1,5,9-tri(butan-2-yl)-phosphacyclododecane

1,5,9-tri(butan-2-yl)-phosphacyclododecane (PubChem CID 57175302) has the molecular formula C23H47P and a molecular weight of 354.60 g/mol. Its IUPAC name is 1,5,9-tri(butan-2-yl)-phosphacyclododecane.

Molecular Properties

Compound Name1,5,9-tri(butan-2-yl)-phosphacyclododecane
PubChem CID57175302
Molecular FormulaC23H47P
Molecular Weight354.60 g/mol
Exact Mass354.34
IUPAC Name1,5,9-tri(butan-2-yl)-phosphacyclododecane
SMILESCCC(C)C1CCCC(C(C)CC)CCCP(C(C)CC)CCC1
InChIInChI=1S/C23H47P/c1-7-19(4)22-13-10-14-23(20(5)8-2)16-12-18-24(17-11-15-22)21(6)9-3/h19-23H,7-18H2,1-6H3
InChIKeyUYRRTQMFNBVCBE-UHFFFAOYSA-N
XLogP8.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.60
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

butan-2-ylcyclohexadecane
CID 123713671
butan-2-ylcyclopentane;ethane
CID 143236269
1-butan-2-yl-phosphacyclododecane
CID 67699798
butan-2-ylcyclohexane;ethane
CID 143005290
butan-2-ylcyclohexane;ethane;propane
CID 143477078
butan-2-ylcyclohexane;heptane
CID 143477095
1-butan-2-yl-4-methylcyclohexane
CID 20676481
4,5-dimethylheptan-2-ylcyclobutane
CID 123660607
1-butan-2-yl-4-[1-(4-propan-2-ylcyclohexyl)ethyl]cyclohexane
CID 153382511
butan-2-ylcyclohexane;1,1-difluoro-4-propan-2-ylcyclohexane
CID 177138438
4-[(2R)-butan-2-yl]piperidine;ethane
CID 142032949
4-butan-2-yl-1-hydroxypiperidine
CID 59870205

Frequently Asked Questions

What is the IUPAC name of 1,5,9-tri(butan-2-yl)-phosphacyclododecane?
The IUPAC name of 1,5,9-tri(butan-2-yl)-phosphacyclododecane (CID 57175302) is 1,5,9-tri(butan-2-yl)-phosphacyclododecane.
What is the SMILES notation for 1,5,9-tri(butan-2-yl)-phosphacyclododecane?
The canonical SMILES for 1,5,9-tri(butan-2-yl)-phosphacyclododecane is CCC(C)C1CCCC(C(C)CC)CCCP(C(C)CC)CCC1.
What is the InChIKey of 1,5,9-tri(butan-2-yl)-phosphacyclododecane?
The InChIKey is UYRRTQMFNBVCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47P/c1-7-19(4)22-13-10-14-23(20(5)8-2)16-12-18-24(17-11-15-22)21(6)9-3/h19-23H,7-18H2,1-6H3.
What are the key properties of 1,5,9-tri(butan-2-yl)-phosphacyclododecane?
1,5,9-tri(butan-2-yl)-phosphacyclododecane has a molecular weight of 354.60 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9-tri(butan-2-yl)-phosphacyclododecane is sourced from PubChem (CID 57175302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).