(7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile

C34H61N — CID 170112205

IUPAC(7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile
SMILESC=C(C)[C@](C)(CCC(C)CCC#N)C1CC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@H]2[C@@H]1CC
InChIInChI=1S/C34H61N/c1-11-28(24(3)4)16-15-27(8)30-17-18-31-29(12-2)32(20-22-34(30,31)10)33(9,25(5)6)21-19-26(7)14-13-23-35/h24,26-32H,5,11-22H2,1-4,6-10H3/t26?,27-,28-,29+,30-,31+,32?,33+,34-/m1/s1
InChIKeyQHLICCMTNFANGI-SGIUSOMESA-N
MW483.87 g/mol
LogP10.86
Rot. Bonds14

About (7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile

(7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile (PubChem CID 170112205) has the molecular formula C34H61N and a molecular weight of 483.87 g/mol. Its IUPAC name is (7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile.

Molecular Properties

Compound Name(7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile
PubChem CID170112205
Molecular FormulaC34H61N
Molecular Weight483.87 g/mol
Exact Mass483.48
IUPAC Name(7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile
SMILESC=C(C)[C@](C)(CCC(C)CCC#N)C1CC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@H]2[C@@H]1CC
InChIInChI=1S/C34H61N/c1-11-28(24(3)4)16-15-27(8)30-17-18-31-29(12-2)32(20-22-34(30,31)10)33(9,25(5)6)21-19-26(7)14-13-23-35/h24,26-32H,5,11-22H2,1-4,6-10H3/t26?,27-,28-,29+,30-,31+,32?,33+,34-/m1/s1
InChIKeyQHLICCMTNFANGI-SGIUSOMESA-N
XLogP10.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.87
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile?
The IUPAC name of (7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile (CID 170112205) is (7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile.
What is the SMILES notation for (7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile?
The canonical SMILES for (7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile is C=C(C)[C@](C)(CCC(C)CCC#N)C1CC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@H]2[C@@H]1CC.
What is the InChIKey of (7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile?
The InChIKey is QHLICCMTNFANGI-SGIUSOMESA-N. The full InChI is InChI=1S/C34H61N/c1-11-28(24(3)4)16-15-27(8)30-17-18-31-29(12-2)32(20-22-34(30,31)10)33(9,25(5)6)21-19-26(7)14-13-23-35/h24,26-32H,5,11-22H2,1-4,6-10H3/t26?,27-,28-,29+,30-,31+,32?,33+,34-/m1/s1.
What are the key properties of (7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile?
(7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile has a molecular weight of 483.87 g/mol, XLogP of 10.86, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(1R,3aS,4S,7aR)-4-ethyl-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4,7,8-trimethylnon-8-enenitrile is sourced from PubChem (CID 170112205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).