1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane

C40H62F14O4 — CID 23405463

IUPAC1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane
SMILESCCCCOC(C)OC1(C)CCCCC1C(C)(CC)CC(C)(C)C12CCC(C1)C(C(OC(C)OCCC)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C40H62F14O4/c1-10-13-21-56-25(4)57-32(9)18-15-14-16-29(32)31(8,12-3)24-30(6,7)33-19-17-27(22-33)28(23-33)34(58-26(5)55-20-11-2,35(41,42)37(45,46)39(49,50)51)36(43,44)38(47,48)40(52,53)54/h25-29H,10-24H2,1-9H3
InChIKeyJUNNUIPBYGTTFU-UHFFFAOYSA-N
MW872.90 g/mol
LogP13.95
Rot. Bonds21

About 1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane

1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane (PubChem CID 23405463) has the molecular formula C40H62F14O4 and a molecular weight of 872.90 g/mol. Its IUPAC name is 1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane
PubChem CID23405463
Molecular FormulaC40H62F14O4
Molecular Weight872.90 g/mol
Exact Mass872.44
IUPAC Name1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane
SMILESCCCCOC(C)OC1(C)CCCCC1C(C)(CC)CC(C)(C)C12CCC(C1)C(C(OC(C)OCCC)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C40H62F14O4/c1-10-13-21-56-25(4)57-32(9)18-15-14-16-29(32)31(8,12-3)24-30(6,7)33-19-17-27(22-33)28(23-33)34(58-26(5)55-20-11-2,35(41,42)37(45,46)39(49,50)51)36(43,44)38(47,48)40(52,53)54/h25-29H,10-24H2,1-9H3
InChIKeyJUNNUIPBYGTTFU-UHFFFAOYSA-N
XLogP13.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.90
LogP ≤ 513.95
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'}

Analyze 1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane?
The IUPAC name of 1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane (CID 23405463) is 1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane?
The canonical SMILES for 1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane is CCCCOC(C)OC1(C)CCCCC1C(C)(CC)CC(C)(C)C12CCC(C1)C(C(OC(C)OCCC)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C2.
What is the InChIKey of 1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane?
The InChIKey is JUNNUIPBYGTTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62F14O4/c1-10-13-21-56-25(4)57-32(9)18-15-14-16-29(32)31(8,12-3)24-30(6,7)33-19-17-27(22-33)28(23-33)34(58-26(5)55-20-11-2,35(41,42)37(45,46)39(49,50)51)36(43,44)38(47,48)40(52,53)54/h25-29H,10-24H2,1-9H3.
What are the key properties of 1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane?
1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane has a molecular weight of 872.90 g/mol, XLogP of 13.95, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-butoxyethoxy)-2-methylcyclohexyl]-2,4-dimethylhexan-2-yl]-3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(1-propoxyethoxy)heptan-4-yl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 23405463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).