[4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite

C47H94O6P2 — CID 101312041

IUPAC[4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite
SMILESCCCCCCCCOP(OCCCCCCCC)OC1CCC(C(C)(C)C2CCC(OP(OCCCCCCCC)OCCCCCCCC)CC2)CC1
InChIInChI=1S/C47H94O6P2/c1-7-11-15-19-23-27-39-48-54(49-40-28-24-20-16-12-8-2)52-45-35-31-43(32-36-45)47(5,6)44-33-37-46(38-34-44)53-55(50-41-29-25-21-17-13-9-3)51-42-30-26-22-18-14-10-4/h43-46H,7-42H2,1-6H3
InChIKeyUYFPWYCBVLLRTH-UHFFFAOYSA-N
MW817.21 g/mol
LogP17.13
Rot. Bonds38

About [4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite

[4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite (PubChem CID 101312041) has the molecular formula C47H94O6P2 and a molecular weight of 817.21 g/mol. Its IUPAC name is [4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite.

Molecular Properties

Compound Name[4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite
PubChem CID101312041
Molecular FormulaC47H94O6P2
Molecular Weight817.21 g/mol
Exact Mass816.65
IUPAC Name[4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite
SMILESCCCCCCCCOP(OCCCCCCCC)OC1CCC(C(C)(C)C2CCC(OP(OCCCCCCCC)OCCCCCCCC)CC2)CC1
InChIInChI=1S/C47H94O6P2/c1-7-11-15-19-23-27-39-48-54(49-40-28-24-20-16-12-8-2)52-45-35-31-43(32-36-45)47(5,6)44-33-37-46(38-34-44)53-55(50-41-29-25-21-17-13-9-3)51-42-30-26-22-18-14-10-4/h43-46H,7-42H2,1-6H3
InChIKeyUYFPWYCBVLLRTH-UHFFFAOYSA-N
XLogP17.13
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.21
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[2-[4-[decoxy-(2-decylphenoxy)phosphanyl]oxycyclohexyl]propan-2-yl]cyclohexyl] decyl (2-decylphenyl) phosphite
CID 101311988
cyclopropyl dipropyl phosphite
CID 141234416
(1-hexadecylpiperidin-4-yl) methyl octyl phosphite
CID 143491103
triheptadecyl phosphite
CID 23435031
cyclohexyl phenyl undecyl phosphite
CID 101312055
cyclohexyl pentyl hydrogen phosphite
CID 174258819
1-ethyl-4-hexoxycyclohexane
CID 142019346
heptoxycyclopropane
CID 54099544
(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphite
CID 166988018
1-tert-butyl-4-tetradecylcyclohexane
CID 71420445
[(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite
CID 92905669
1-hexoxy-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19380514

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite?
The IUPAC name of [4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite (CID 101312041) is [4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite.
What is the SMILES notation for [4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite?
The canonical SMILES for [4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite is CCCCCCCCOP(OCCCCCCCC)OC1CCC(C(C)(C)C2CCC(OP(OCCCCCCCC)OCCCCCCCC)CC2)CC1.
What is the InChIKey of [4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite?
The InChIKey is UYFPWYCBVLLRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94O6P2/c1-7-11-15-19-23-27-39-48-54(49-40-28-24-20-16-12-8-2)52-45-35-31-43(32-36-45)47(5,6)44-33-37-46(38-34-44)53-55(50-41-29-25-21-17-13-9-3)51-42-30-26-22-18-14-10-4/h43-46H,7-42H2,1-6H3.
What are the key properties of [4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite?
[4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite has a molecular weight of 817.21 g/mol, XLogP of 17.13, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-dioctoxyphosphanyloxycyclohexyl)propan-2-yl]cyclohexyl] dioctyl phosphite is sourced from PubChem (CID 101312041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).