1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane

C38H65F7O4 — CID 23405398

IUPAC1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane
SMILESCCCCOC(C)OC(C)(C12CCC(C(C)(C)CC(C)(CC)C3CCCCC3(C)OC(C)OCCC)(CC1)C2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C38H65F7O4/c1-11-14-24-47-28(5)49-33(10,36(39,40)37(41,42)38(43,44)45)35-21-19-34(26-35,20-22-35)30(6,7)25-31(8,13-3)29-17-15-16-18-32(29,9)48-27(4)46-23-12-2/h27-29H,11-26H2,1-10H3
InChIKeyIDMZHOVIDXHNFR-UHFFFAOYSA-N
MW718.92 g/mol
LogP12.28
Rot. Bonds19

About 1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane

1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane (PubChem CID 23405398) has the molecular formula C38H65F7O4 and a molecular weight of 718.92 g/mol. Its IUPAC name is 1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane
PubChem CID23405398
Molecular FormulaC38H65F7O4
Molecular Weight718.92 g/mol
Exact Mass718.48
IUPAC Name1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane
SMILESCCCCOC(C)OC(C)(C12CCC(C(C)(C)CC(C)(CC)C3CCCCC3(C)OC(C)OCCC)(CC1)C2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C38H65F7O4/c1-11-14-24-47-28(5)49-33(10,36(39,40)37(41,42)38(43,44)45)35-21-19-34(26-35,20-22-35)30(6,7)25-31(8,13-3)29-17-15-16-18-32(29,9)48-27(4)46-23-12-2/h27-29H,11-26H2,1-10H3
InChIKeyIDMZHOVIDXHNFR-UHFFFAOYSA-N
XLogP12.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.92
LogP ≤ 512.28
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane?
The IUPAC name of 1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane (CID 23405398) is 1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane?
The canonical SMILES for 1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane is CCCCOC(C)OC(C)(C12CCC(C(C)(C)CC(C)(CC)C3CCCCC3(C)OC(C)OCCC)(CC1)C2)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane?
The InChIKey is IDMZHOVIDXHNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65F7O4/c1-11-14-24-47-28(5)49-33(10,36(39,40)37(41,42)38(43,44)45)35-21-19-34(26-35,20-22-35)30(6,7)25-31(8,13-3)29-17-15-16-18-32(29,9)48-27(4)46-23-12-2/h27-29H,11-26H2,1-10H3.
What are the key properties of 1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane?
1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane has a molecular weight of 718.92 g/mol, XLogP of 12.28, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-butoxyethoxy)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-4-[2,4-dimethyl-4-[2-methyl-2-(1-propoxyethoxy)cyclohexyl]hexan-2-yl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 23405398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).