2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane

C29H53NO — CID 168883477

IUPAC2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane
SMILESC=C(C)C.CCC.[H]/N=C(\C)C1CCC2C3CCC(CC=O)C(C)(CCC)C3CCC12C
InChIInChI=1S/C22H37NO.C4H8.C3H8/c1-5-12-21(3)16(11-14-24)6-7-17-19-9-8-18(15(2)23)22(19,4)13-10-20(17)21;1-4(2)3;1-3-2/h14,16-20,23H,5-13H2,1-4H3;1H2,2-3H3;3H2,1-2H3/b23-15+;;
InChIKeyXRDMYALZCDPEBL-RKIARVFCSA-N
MW431.75 g/mol
LogP8.89
Rot. Bonds5

About 2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane

2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane (PubChem CID 168883477) has the molecular formula C29H53NO and a molecular weight of 431.75 g/mol. Its IUPAC name is 2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane.

Molecular Properties

Compound Name2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane
PubChem CID168883477
Molecular FormulaC29H53NO
Molecular Weight431.75 g/mol
Exact Mass431.41
IUPAC Name2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane
SMILESC=C(C)C.CCC.[H]/N=C(\C)C1CCC2C3CCC(CC=O)C(C)(CCC)C3CCC12C
InChIInChI=1S/C22H37NO.C4H8.C3H8/c1-5-12-21(3)16(11-14-24)6-7-17-19-9-8-18(15(2)23)22(19,4)13-10-20(17)21;1-4(2)3;1-3-2/h14,16-20,23H,5-13H2,1-4H3;1H2,2-3H3;3H2,1-2H3/b23-15+;;
InChIKeyXRDMYALZCDPEBL-RKIARVFCSA-N
XLogP8.89
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.75
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde
CID 142957382
1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine
CID 168883220
N-fluoromethanamine;formaldehyde;methane;propan-1-amine;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883548
17-ethanimidoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 168883313
1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine
CID 168883252
1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanimine;2-ethylpiperidine;formaldehyde;methanamine;methanol
CID 168883992
(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 155350024
2-(2,2-dimethylhydrazinyl)-N,N-diethylethanamine;ethene;methanamine;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883364
ethane;17-ethanimidoyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-amine;methanol;molecular hydrogen;trimethyl-[2-(prop-2-enylamino)ethyl-propylamino]azanium
CID 168883156
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883605
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146660065
ethyl 2-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-iminoacetate
CID 170239316

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane?
The IUPAC name of 2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane (CID 168883477) is 2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane.
What is the SMILES notation for 2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane?
The canonical SMILES for 2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane is C=C(C)C.CCC.[H]/N=C(\C)C1CCC2C3CCC(CC=O)C(C)(CCC)C3CCC12C.
What is the InChIKey of 2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane?
The InChIKey is XRDMYALZCDPEBL-RKIARVFCSA-N. The full InChI is InChI=1S/C22H37NO.C4H8.C3H8/c1-5-12-21(3)16(11-14-24)6-7-17-19-9-8-18(15(2)23)22(19,4)13-10-20(17)21;1-4(2)3;1-3-2/h14,16-20,23H,5-13H2,1-4H3;1H2,2-3H3;3H2,1-2H3/b23-15+;;.
What are the key properties of 2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane?
2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane has a molecular weight of 431.75 g/mol, XLogP of 8.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane is sourced from PubChem (CID 168883477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).