ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde

C23H37NO — CID 168883632

IUPACethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde
SMILESCC.[H]/N=C(\C)C1CCC2C1(C)CCC1C3(CCC)/C(=C\C=O)CCC213
InChIInChI=1S/C21H31NO.C2H6/c1-4-10-20-15(9-13-23)7-12-21(20)17-6-5-16(14(2)22)19(17,3)11-8-18(20)21;1-2/h9,13,16-18,22H,4-8,10-12H2,1-3H3;1-2H3/b15-9-,22-14+;
InChIKeyQDMACHZWASAJSJ-YSLBMHCASA-N
MW343.56 g/mol
LogP6.20
Rot. Bonds4

About ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde

ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde (PubChem CID 168883632) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde.

Molecular Properties

Compound Nameethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde
PubChem CID168883632
Molecular FormulaC23H37NO
Molecular Weight343.56 g/mol
Exact Mass343.29
IUPAC Nameethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde
SMILESCC.[H]/N=C(\C)C1CCC2C1(C)CCC1C3(CCC)/C(=C\C=O)CCC213
InChIInChI=1S/C21H31NO.C2H6/c1-4-10-20-15(9-13-23)7-12-21(20)17-6-5-16(14(2)22)19(17,3)11-8-18(20)21;1-2/h9,13,16-18,22H,4-8,10-12H2,1-3H3;1-2H3/b15-9-,22-14+;
InChIKeyQDMACHZWASAJSJ-YSLBMHCASA-N
XLogP6.20
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 56.20
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane
CID 168883472
1-[(11Z)-6-methyl-11-prop-2-enylidene-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl]-N-[3-(3-methylpyrrolidin-2-yl)propyl]ethanimine
CID 168883901
3-[1-[(11Z)-6-methyl-11-prop-2-enylidene-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl]ethylideneamino]-N-[2-(5-methylpyrrolidin-2-yl)ethyl]propan-1-amine
CID 168883985
ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one
CID 168883991
N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine
CID 168883279
ethane;(7Z)-3-ethanimidoyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine;N-(pyrrolidin-2-ylmethyl)-N-(trifluoromethoxy)acetamide
CID 168883737
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
1-(5,15-dimethyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadec-12-enyl)ethanimine;N-ethenylethanamine;molecular hydrogen;N-propan-2-ylpropan-1-amine
CID 168883397
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
8-amino-17-ethanimidoyl-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;ethene;methane;N-methylethanamine;trimethyl(propylamino)azanium
CID 168883519
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
(7Z)-3-but-1-en-2-yl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-9a-amine
CID 166824733

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde?
The IUPAC name of ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde (CID 168883632) is ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde.
What is the SMILES notation for ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde?
The canonical SMILES for ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde is CC.[H]/N=C(\C)C1CCC2C1(C)CCC1C3(CCC)/C(=C\C=O)CCC213.
What is the InChIKey of ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde?
The InChIKey is QDMACHZWASAJSJ-YSLBMHCASA-N. The full InChI is InChI=1S/C21H31NO.C2H6/c1-4-10-20-15(9-13-23)7-12-21(20)17-6-5-16(14(2)22)19(17,3)11-8-18(20)21;1-2/h9,13,16-18,22H,4-8,10-12H2,1-3H3;1-2H3/b15-9-,22-14+;.
What are the key properties of ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde?
ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde has a molecular weight of 343.56 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde is sourced from PubChem (CID 168883632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).