acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane

C39H64N2O — CID 156798295

IUPACacetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane
SMILESC#C.C=C1C(C#N)=CC2(C)/C(=C/C=O)C(C)(C3CCC(CCC(C)(C)CCC)(CNC)CC3C)CCC2C1(C)C.CC
InChIInChI=1S/C35H56N2O.C2H6.C2H2/c1-11-15-31(4,5)18-19-35(24-37-10)17-12-28(25(2)21-35)33(8)16-13-29-32(6,7)26(3)27(23-36)22-34(29,9)30(33)14-20-38;2*1-2/h14,20,22,25,28-29,37H,3,11-13,15-19,21,24H2,1-2,4-10H3;1-2H3;1-2H/b30-14+;;
InChIKeyASTOHRWPLSJUDH-NDQUOMESSA-N
MW576.95 g/mol
LogP10.10
Rot. Bonds9

About acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane

acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane (PubChem CID 156798295) has the molecular formula C39H64N2O and a molecular weight of 576.95 g/mol. Its IUPAC name is acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane.

Molecular Properties

Compound Nameacetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane
PubChem CID156798295
Molecular FormulaC39H64N2O
Molecular Weight576.95 g/mol
Exact Mass576.50
IUPAC Nameacetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane
SMILESC#C.C=C1C(C#N)=CC2(C)/C(=C/C=O)C(C)(C3CCC(CCC(C)(C)CCC)(CNC)CC3C)CCC2C1(C)C.CC
InChIInChI=1S/C35H56N2O.C2H6.C2H2/c1-11-15-31(4,5)18-19-35(24-37-10)17-12-28(25(2)21-35)33(8)16-13-29-32(6,7)26(3)27(23-36)22-34(29,9)30(33)14-20-38;2*1-2/h14,20,22,25,28-29,37H,3,11-13,15-19,21,24H2,1-2,4-10H3;1-2H3;1-2H/b30-14+;;
InChIKeyASTOHRWPLSJUDH-NDQUOMESSA-N
XLogP10.10
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane?
The IUPAC name of acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane (CID 156798295) is acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane.
What is the SMILES notation for acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane?
The canonical SMILES for acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane is C#C.C=C1C(C#N)=CC2(C)/C(=C/C=O)C(C)(C3CCC(CCC(C)(C)CCC)(CNC)CC3C)CCC2C1(C)C.CC.
What is the InChIKey of acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane?
The InChIKey is ASTOHRWPLSJUDH-NDQUOMESSA-N. The full InChI is InChI=1S/C35H56N2O.C2H6.C2H2/c1-11-15-31(4,5)18-19-35(24-37-10)17-12-28(25(2)21-35)33(8)16-13-29-32(6,7)26(3)27(23-36)22-34(29,9)30(33)14-20-38;2*1-2/h14,20,22,25,28-29,37H,3,11-13,15-19,21,24H2,1-2,4-10H3;1-2H3;1-2H/b30-14+;;.
What are the key properties of acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane?
acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane has a molecular weight of 576.95 g/mol, XLogP of 10.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(8E)-7-[4-(3,3-dimethylhexyl)-2-methyl-4-(methylaminomethyl)cyclohexyl]-4,4,7,8a-tetramethyl-3-methylidene-8-(2-oxoethylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile;ethane is sourced from PubChem (CID 156798295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).