1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane

C33H50F12O4 — CID 162549766

IUPAC1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane
SMILESCC(C)C(C)C1CC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C33H50F12O4/c1-21(2)22(3)25-14-26(28(30(34,35)36,31(37,38)39)48-19-46-17-23-10-6-4-7-11-23)16-27(15-25)29(32(40,41)42,33(43,44)45)49-20-47-18-24-12-8-5-9-13-24/h21-27H,4-20H2,1-3H3
InChIKeyMCNNXRCFWFBAJN-UHFFFAOYSA-N
MW738.73 g/mol
LogP11.18
Rot. Bonds14

About 1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane

1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane (PubChem CID 162549766) has the molecular formula C33H50F12O4 and a molecular weight of 738.73 g/mol. Its IUPAC name is 1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane.

Molecular Properties

Compound Name1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane
PubChem CID162549766
Molecular FormulaC33H50F12O4
Molecular Weight738.73 g/mol
Exact Mass738.35
IUPAC Name1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane
SMILESCC(C)C(C)C1CC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C33H50F12O4/c1-21(2)22(3)25-14-26(28(30(34,35)36,31(37,38)39)48-19-46-17-23-10-6-4-7-11-23)16-27(15-25)29(32(40,41)42,33(43,44)45)49-20-47-18-24-12-8-5-9-13-24/h21-27H,4-20H2,1-3H3
InChIKeyMCNNXRCFWFBAJN-UHFFFAOYSA-N
XLogP11.18
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.73
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane?
The IUPAC name of 1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane (CID 162549766) is 1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane.
What is the SMILES notation for 1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane?
The canonical SMILES for 1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane is CC(C)C(C)C1CC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane?
The InChIKey is MCNNXRCFWFBAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50F12O4/c1-21(2)22(3)25-14-26(28(30(34,35)36,31(37,38)39)48-19-46-17-23-10-6-4-7-11-23)16-27(15-25)29(32(40,41)42,33(43,44)45)49-20-47-18-24-12-8-5-9-13-24/h21-27H,4-20H2,1-3H3.
What are the key properties of 1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane?
1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane has a molecular weight of 738.73 g/mol, XLogP of 11.18, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(3-methylbutan-2-yl)cyclohexane is sourced from PubChem (CID 162549766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).