1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane

C21H36F2 — CID 166925535

IUPAC1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane
SMILESC/C=C(/CCC(CC)CC(C)C)C12CC1(CC(C)(F)F)C2CC
InChIInChI=1S/C21H36F2/c1-7-16(12-15(4)5)10-11-17(8-2)21-14-20(21,18(21)9-3)13-19(6,22)23/h8,15-16,18H,7,9-14H2,1-6H3/b17-8-
InChIKeyUAHAVWPBPSHAPG-IUXPMGMMSA-N
MW326.52 g/mol
LogP7.25
Rot. Bonds10

About 1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane

1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane (PubChem CID 166925535) has the molecular formula C21H36F2 and a molecular weight of 326.52 g/mol. Its IUPAC name is 1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane.

Molecular Properties

Compound Name1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane
PubChem CID166925535
Molecular FormulaC21H36F2
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane
SMILESC/C=C(/CCC(CC)CC(C)C)C12CC1(CC(C)(F)F)C2CC
InChIInChI=1S/C21H36F2/c1-7-16(12-15(4)5)10-11-17(8-2)21-14-20(21,18(21)9-3)13-19(6,22)23/h8,15-16,18H,7,9-14H2,1-6H3/b17-8-
InChIKeyUAHAVWPBPSHAPG-IUXPMGMMSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 89729116
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2,4-Diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene
CID 123299436
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CID 130242969
1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene
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1,2-Dimethyl-4-(4-methyl-3-methylidenepent-4-enyl)-2-[1,2,2,3-tetrafluoro-3-(3,4,5,5-tetrafluoro-2,4-dimethylhexan-3-yl)cyclopropyl]bicyclo[1.1.0]butane
CID 138629058
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1-[1-(2-But-1-enylcyclopropyl)-1-fluorobut-3-enyl]-2-butyl-1-tert-butyl-3-(2-methylpropyl)-3-propan-2-yl-2-propylcyclopropane
CID 141313638

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane?
The IUPAC name of 1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane (CID 166925535) is 1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane.
What is the SMILES notation for 1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane?
The canonical SMILES for 1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane is C/C=C(/CCC(CC)CC(C)C)C12CC1(CC(C)(F)F)C2CC.
What is the InChIKey of 1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane?
The InChIKey is UAHAVWPBPSHAPG-IUXPMGMMSA-N. The full InChI is InChI=1S/C21H36F2/c1-7-16(12-15(4)5)10-11-17(8-2)21-14-20(21,18(21)9-3)13-19(6,22)23/h8,15-16,18H,7,9-14H2,1-6H3/b17-8-.
What are the key properties of 1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane?
1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane has a molecular weight of 326.52 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropyl)-2-ethyl-3-[(Z)-6-ethyl-8-methylnon-2-en-3-yl]bicyclo[1.1.0]butane is sourced from PubChem (CID 166925535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).