2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C19H28F6O — CID 162551777

IUPAC2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC=C(C)C1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)CC2C1C(C)(C)C
InChIInChI=1S/C19H28F6O/c1-10(2)13-8-12-6-11(7-14(12)15(13)16(3,4)5)9-17(26,18(20,21)22)19(23,24)25/h11-15,26H,1,6-9H2,2-5H3
InChIKeyCGWOSMJEOQMCDM-UHFFFAOYSA-N
MW386.42 g/mol
LogP6.13
Rot. Bonds3

About 2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 162551777) has the molecular formula C19H28F6O and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID162551777
Molecular FormulaC19H28F6O
Molecular Weight386.42 g/mol
Exact Mass386.20
IUPAC Name2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC=C(C)C1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)CC2C1C(C)(C)C
InChIInChI=1S/C19H28F6O/c1-10(2)13-8-12-6-11(7-14(12)15(13)16(3,4)5)9-17(26,18(20,21)22)19(23,24)25/h11-15,26H,1,6-9H2,2-5H3
InChIKeyCGWOSMJEOQMCDM-UHFFFAOYSA-N
XLogP6.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 162551777) is 2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is C=C(C)C1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)CC2C1C(C)(C)C.
What is the InChIKey of 2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is CGWOSMJEOQMCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F6O/c1-10(2)13-8-12-6-11(7-14(12)15(13)16(3,4)5)9-17(26,18(20,21)22)19(23,24)25/h11-15,26H,1,6-9H2,2-5H3.
What are the key properties of 2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 386.42 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 162551777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).