6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene

C26H37FO — CID 139865034

IUPAC6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/COC1CCC2CC(c3cc4c(cc3F)CC(CC)CC4)CCC2C1
InChIInChI=1S/C26H37FO/c1-3-5-12-28-24-11-10-19-14-22(9-8-20(19)15-24)25-16-21-7-6-18(4-2)13-23(21)17-26(25)27/h3,5,16-20,22,24H,4,6-15H2,1-2H3/b5-3+
InChIKeyXCAHDOCWOBFZNL-HWKANZROSA-N
MW384.58 g/mol
LogP6.99
Rot. Bonds5

About 6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene

6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865034) has the molecular formula C26H37FO and a molecular weight of 384.58 g/mol. Its IUPAC name is 6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene
PubChem CID139865034
Molecular FormulaC26H37FO
Molecular Weight384.58 g/mol
Exact Mass384.28
IUPAC Name6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/COC1CCC2CC(c3cc4c(cc3F)CC(CC)CC4)CCC2C1
InChIInChI=1S/C26H37FO/c1-3-5-12-28-24-11-10-19-14-22(9-8-20(19)15-24)25-16-21-7-6-18(4-2)13-23(21)17-26(25)27/h3,5,16-20,22,24H,4,6-15H2,1-2H3/b5-3+
InChIKeyXCAHDOCWOBFZNL-HWKANZROSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.58
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene (CID 139865034) is 6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene is C/C=C/COC1CCC2CC(c3cc4c(cc3F)CC(CC)CC4)CCC2C1.
What is the InChIKey of 6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is XCAHDOCWOBFZNL-HWKANZROSA-N. The full InChI is InChI=1S/C26H37FO/c1-3-5-12-28-24-11-10-19-14-22(9-8-20(19)15-24)25-16-21-7-6-18(4-2)13-23(21)17-26(25)27/h3,5,16-20,22,24H,4,6-15H2,1-2H3/b5-3+.
What are the key properties of 6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene?
6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 384.58 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-ethyl-7-fluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).