2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene

C29H42F2 — CID 22383632

IUPAC2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCc1ccc2c(c1)CCC(C1CCC3CC(C=C(F)F)CCC3C1)C2
InChIInChI=1S/C29H42F2/c1-2-3-4-5-6-7-21-8-10-25-19-27(14-12-23(25)16-21)28-15-13-24-17-22(18-29(30)31)9-11-26(24)20-28/h8,10,16,18,22,24,26-28H,2-7,9,11-15,17,19-20H2,1H3
InChIKeyIQASCRJTYXOJMV-UHFFFAOYSA-N
MW428.65 g/mol
LogP8.92
Rot. Bonds8

About 2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene

2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 22383632) has the molecular formula C29H42F2 and a molecular weight of 428.65 g/mol. Its IUPAC name is 2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene
PubChem CID22383632
Molecular FormulaC29H42F2
Molecular Weight428.65 g/mol
Exact Mass428.33
IUPAC Name2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCc1ccc2c(c1)CCC(C1CCC3CC(C=C(F)F)CCC3C1)C2
InChIInChI=1S/C29H42F2/c1-2-3-4-5-6-7-21-8-10-25-19-27(14-12-23(25)16-21)28-15-13-24-17-22(18-29(30)31)9-11-26(24)20-28/h8,10,16,18,22,24,26-28H,2-7,9,11-15,17,19-20H2,1H3
InChIKeyIQASCRJTYXOJMV-UHFFFAOYSA-N
XLogP8.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

2-[(4aR,6R,8aR)-6-prop-1-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene
CID 90685714
2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20808644
2-[(6R,8aR)-6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene
CID 20808608
6-heptyl-2-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 22384930
6-heptyl-2-(6-prop-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 22383065
2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-hexyl-1,2,3,4-tetrahydronaphthalene
CID 91463899
2-[(6R,8aR)-6-pent-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene
CID 91055196
6-ethyl-2-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 22383483
6-[(E)-but-2-enoxy]-2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 22383813
2-[(6R,8aR)-6-but-2-enoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-butyl-1,2,3,4-tetrahydronaphthalene
CID 91443856
2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139865202
6-but-3-enyl-2-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 22383068

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene (CID 22383632) is 2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene is CCCCCCCc1ccc2c(c1)CCC(C1CCC3CC(C=C(F)F)CCC3C1)C2.
What is the InChIKey of 2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is IQASCRJTYXOJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2/c1-2-3-4-5-6-7-21-8-10-25-19-27(14-12-23(25)16-21)28-15-13-24-17-22(18-29(30)31)9-11-26(24)20-28/h8,10,16,18,22,24,26-28H,2-7,9,11-15,17,19-20H2,1H3.
What are the key properties of 2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene?
2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 428.65 g/mol, XLogP of 8.92, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-difluoroethenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-heptyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 22383632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).