7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene

C31H49F — CID 139864767

IUPAC7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCC1CCC2CC(c3cc4c(cc3F)CC(CCCCC)CC4)CCC2C1
InChIInChI=1S/C31H49F/c1-3-5-7-9-11-23-12-14-26-20-28(17-16-25(26)18-23)30-21-27-15-13-24(10-8-6-4-2)19-29(27)22-31(30)32/h21-26,28H,3-20H2,1-2H3
InChIKeyGYVJMJDBVCXAJU-UHFFFAOYSA-N
MW440.73 g/mol
LogP9.78
Rot. Bonds10

About 7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene

7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 139864767) has the molecular formula C31H49F and a molecular weight of 440.73 g/mol. Its IUPAC name is 7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
PubChem CID139864767
Molecular FormulaC31H49F
Molecular Weight440.73 g/mol
Exact Mass440.38
IUPAC Name7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCC1CCC2CC(c3cc4c(cc3F)CC(CCCCC)CC4)CCC2C1
InChIInChI=1S/C31H49F/c1-3-5-7-9-11-23-12-14-26-20-28(17-16-25(26)18-23)30-21-27-15-13-24(10-8-6-4-2)19-29(27)22-31(30)32/h21-26,28H,3-20H2,1-2H3
InChIKeyGYVJMJDBVCXAJU-UHFFFAOYSA-N
XLogP9.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.73
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene (CID 139864767) is 7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene is CCCCCCC1CCC2CC(c3cc4c(cc3F)CC(CCCCC)CC4)CCC2C1.
What is the InChIKey of 7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is GYVJMJDBVCXAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49F/c1-3-5-7-9-11-23-12-14-26-20-28(17-16-25(26)18-23)30-21-27-15-13-24(10-8-6-4-2)19-29(27)22-31(30)32/h21-26,28H,3-20H2,1-2H3.
What are the key properties of 7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene?
7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 440.73 g/mol, XLogP of 9.78, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139864767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).