(2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C23H38F2 — CID 20810901

IUPAC(2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC(C2CCC3C[C@H](C=C(F)F)CC[C@@H]3C2)CC1
InChIInChI=1S/C23H38F2/c1-2-3-4-5-17-6-9-19(10-7-17)21-13-12-20-14-18(15-23(24)25)8-11-22(20)16-21/h15,17-22H,2-14,16H2,1H3/t17?,18-,19?,20?,21?,22-/m1/s1
InChIKeyQLZMGIJOULFDIN-MQWLPVEMSA-N
MW352.55 g/mol
LogP7.99
Rot. Bonds6

About (2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20810901) has the molecular formula C23H38F2 and a molecular weight of 352.55 g/mol. Its IUPAC name is (2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID20810901
Molecular FormulaC23H38F2
Molecular Weight352.55 g/mol
Exact Mass352.29
IUPAC Name(2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC(C2CCC3C[C@H](C=C(F)F)CC[C@@H]3C2)CC1
InChIInChI=1S/C23H38F2/c1-2-3-4-5-17-6-9-19(10-7-17)21-13-12-20-14-18(15-23(24)25)8-11-22(20)16-21/h15,17-22H,2-14,16H2,1H3/t17?,18-,19?,20?,21?,22-/m1/s1
InChIKeyQLZMGIJOULFDIN-MQWLPVEMSA-N
XLogP7.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.55
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20810901) is (2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CCC(C2CCC3C[C@H](C=C(F)F)CC[C@@H]3C2)CC1.
What is the InChIKey of (2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is QLZMGIJOULFDIN-MQWLPVEMSA-N. The full InChI is InChI=1S/C23H38F2/c1-2-3-4-5-17-6-9-19(10-7-17)21-13-12-20-14-18(15-23(24)25)8-11-22(20)16-21/h15,17-22H,2-14,16H2,1H3/t17?,18-,19?,20?,21?,22-/m1/s1.
What are the key properties of (2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 352.55 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR)-2-(2,2-difluoroethenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20810901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).