3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene

C27H37F5O — CID 58813225

IUPAC3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene
SMILESC=CC1CC(/C=C\C2CC(/C=C/CCCC)C3C=CCC23)C(COCC(F)(F)C(F)(F)F)C1
InChIInChI=1S/C27H37F5O/c1-3-5-6-7-9-21-16-22(25-11-8-10-24(21)25)13-12-20-14-19(4-2)15-23(20)17-33-18-26(28,29)27(30,31)32/h4,7-10,12-13,19-25H,2-3,5-6,11,14-18H2,1H3/b9-7+,13-12-
InChIKeyMXFDYRMPGPEBBL-NDOXXNRRSA-N
MW472.58 g/mol
LogP8.16
Rot. Bonds11

About 3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene

3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 58813225) has the molecular formula C27H37F5O and a molecular weight of 472.58 g/mol. Its IUPAC name is 3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

Compound Name3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene
PubChem CID58813225
Molecular FormulaC27H37F5O
Molecular Weight472.58 g/mol
Exact Mass472.28
IUPAC Name3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene
SMILESC=CC1CC(/C=C\C2CC(/C=C/CCCC)C3C=CCC23)C(COCC(F)(F)C(F)(F)F)C1
InChIInChI=1S/C27H37F5O/c1-3-5-6-7-9-21-16-22(25-11-8-10-24(21)25)13-12-20-14-19(4-2)15-23(20)17-33-18-26(28,29)27(30,31)32/h4,7-10,12-13,19-25H,2-3,5-6,11,14-18H2,1H3/b9-7+,13-12-
InChIKeyMXFDYRMPGPEBBL-NDOXXNRRSA-N
XLogP8.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene?
The IUPAC name of 3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene (CID 58813225) is 3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene.
What is the SMILES notation for 3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene?
The canonical SMILES for 3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene is C=CC1CC(/C=C\C2CC(/C=C/CCCC)C3C=CCC23)C(COCC(F)(F)C(F)(F)F)C1.
What is the InChIKey of 3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene?
The InChIKey is MXFDYRMPGPEBBL-NDOXXNRRSA-N. The full InChI is InChI=1S/C27H37F5O/c1-3-5-6-7-9-21-16-22(25-11-8-10-24(21)25)13-12-20-14-19(4-2)15-23(20)17-33-18-26(28,29)27(30,31)32/h4,7-10,12-13,19-25H,2-3,5-6,11,14-18H2,1H3/b9-7+,13-12-.
What are the key properties of 3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene?
3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 472.58 g/mol, XLogP of 8.16, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-[4-ethenyl-2-(2,2,3,3,3-pentafluoropropoxymethyl)cyclopentyl]ethenyl]-1-[(E)-hex-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 58813225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).