ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile

C37H62N2 — CID 155751164

IUPACethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile
SMILESC/C=C(C#N)\C=N\C.C=C(CC(C)C)C1CCC2C3CC=C4CCC(C)(C)CCC4(C)C3CCC12CC.CC
InChIInChI=1S/C29H48.C6H8N2.C2H6/c1-8-29-16-14-25-23(26(29)12-11-24(29)21(4)19-20(2)3)10-9-22-13-15-27(5,6)17-18-28(22,25)7;1-3-6(4-7)5-8-2;1-2/h9,20,23-26H,4,8,10-19H2,1-3,5-7H3;3,5H,1-2H3;1-2H3/b;6-3-,8-5+;
InChIKeyQCTNHUHARQONNI-ZVFCCJOESA-N
MW534.92 g/mol
LogP11.16
Rot. Bonds5

About ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile

ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile (PubChem CID 155751164) has the molecular formula C37H62N2 and a molecular weight of 534.92 g/mol. Its IUPAC name is ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile.

Molecular Properties

Compound Nameethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile
PubChem CID155751164
Molecular FormulaC37H62N2
Molecular Weight534.92 g/mol
Exact Mass534.49
IUPAC Nameethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile
SMILESC/C=C(C#N)\C=N\C.C=C(CC(C)C)C1CCC2C3CC=C4CCC(C)(C)CCC4(C)C3CCC12CC.CC
InChIInChI=1S/C29H48.C6H8N2.C2H6/c1-8-29-16-14-25-23(26(29)12-11-24(29)21(4)19-20(2)3)10-9-22-13-15-27(5,6)17-18-28(22,25)7;1-3-6(4-7)5-8-2;1-2/h9,20,23-26H,4,8,10-19H2,1-3,5-7H3;3,5H,1-2H3;1-2H3/b;6-3-,8-5+;
InChIKeyQCTNHUHARQONNI-ZVFCCJOESA-N
XLogP11.16
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.92
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile with MolForge

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Related Compounds

1-[(8R,9S,10R,13R,14S,17S)-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenol
CID 154396941
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enal
CID 140970932
(8R,9S,10R,13S,14S,17S)-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69402194
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]prop-2-en-1-ol
CID 165343755
2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile
CID 71481909
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 69355057
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 153422872
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;ethane
CID 142920034
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 175288776
(3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490668
methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
CID 172568185
1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618243

Frequently Asked Questions

What is the IUPAC name of ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile?
The IUPAC name of ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile (CID 155751164) is ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile.
What is the SMILES notation for ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile?
The canonical SMILES for ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile is C/C=C(C#N)\C=N\C.C=C(CC(C)C)C1CCC2C3CC=C4CCC(C)(C)CCC4(C)C3CCC12CC.CC.
What is the InChIKey of ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile?
The InChIKey is QCTNHUHARQONNI-ZVFCCJOESA-N. The full InChI is InChI=1S/C29H48.C6H8N2.C2H6/c1-8-29-16-14-25-23(26(29)12-11-24(29)21(4)19-20(2)3)10-9-22-13-15-27(5,6)17-18-28(22,25)7;1-3-6(4-7)5-8-2;1-2/h9,20,23-26H,4,8,10-19H2,1-3,5-7H3;3,5H,1-2H3;1-2H3/b;6-3-,8-5+;.
What are the key properties of ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile?
ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile has a molecular weight of 534.92 g/mol, XLogP of 11.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile is sourced from PubChem (CID 155751164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).