2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane

C22H37NO — CID 168883472

IUPAC2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane
SMILESC.[H]/N=C(\C)C1CCC2C1(C)CCC1C3(CCC)C(CC=O)CCC213
InChIInChI=1S/C21H33NO.CH4/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;/h13,15-18,22H,4-12H2,1-3H3;1H4/b22-14+;
InChIKeyBXBWZXFSAHXFEF-CWUUNJJBSA-N
MW331.54 g/mol
LogP5.89
Rot. Bonds5

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

2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane (PubChem CID 168883472) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane.

Molecular Properties

Compound Name2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane
PubChem CID168883472
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane
SMILESC.[H]/N=C(\C)C1CCC2C1(C)CCC1C3(CCC)C(CC=O)CCC213
InChIInChI=1S/C21H33NO.CH4/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;/h13,15-18,22H,4-12H2,1-3H3;1H4/b22-14+;
InChIKeyBXBWZXFSAHXFEF-CWUUNJJBSA-N
XLogP5.89
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.89
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'}

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Related Compounds

ethane;(2Z)-2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanylidene)acetaldehyde
CID 168883632
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
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;ethene;molecular hydrogen;1,1,1-trifluorobutane;trimethyl-[3-[1-(6-methyl-11-prop-2-enyl-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl)ethylideneamino]propylamino]azanium
CID 168883491
ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one
CID 168883991
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
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
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
4-butyl-10-ethyl-9-methyl-9-prop-1-en-2-yl-5-propyltricyclo[4.4.0.01,5]decane;molecular hydrogen
CID 144966379
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
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
1-(3-ethyl-3-hydroxy-8,13-dimethyl-1,2,4,5,6,7,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123331686

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane?
The IUPAC name of 2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane (CID 168883472) is 2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane.
What is the SMILES notation for 2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane?
The canonical SMILES for 2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane is C.[H]/N=C(\C)C1CCC2C1(C)CCC1C3(CCC)C(CC=O)CCC213.
What is the InChIKey of 2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane?
The InChIKey is BXBWZXFSAHXFEF-CWUUNJJBSA-N. The full InChI is InChI=1S/C21H33NO.CH4/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;/h13,15-18,22H,4-12H2,1-3H3;1H4/b22-14+;.
What are the key properties of 2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane?
2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane has a molecular weight of 331.54 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethanimidoyl-6-methyl-10-propyl-11-tetracyclo[7.4.0.01,10.02,6]tridecanyl)acetaldehyde;methane is sourced from PubChem (CID 168883472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).