2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole

C33H60N2O6S — CID 145399013

IUPAC2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
SMILESC/C=C\c1csc(C)n1.CC(C)(C)NCC=O.CC1CCCOC(=O)CC(O)C(C)C(=O)C(C)CC(C)CCC1.CO
InChIInChI=1S/C19H34O4.C7H9NS.C6H13NO.CH4O/c1-13-7-5-8-14(2)11-15(3)19(22)16(4)17(20)12-18(21)23-10-6-9-13;1-3-4-7-5-9-6(2)8-7;1-6(2,3)7-4-5-8;1-2/h13-17,20H,5-12H2,1-4H3;3-5H,1-2H3;5,7H,4H2,1-3H3;2H,1H3/b;4-3-;;
InChIKeyHQGHFXHGLUQZGV-MECAPONASA-N
MW612.92 g/mol
LogP6.41
Rot. Bonds3

About 2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole

2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole (PubChem CID 145399013) has the molecular formula C33H60N2O6S and a molecular weight of 612.92 g/mol. Its IUPAC name is 2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
PubChem CID145399013
Molecular FormulaC33H60N2O6S
Molecular Weight612.92 g/mol
Exact Mass612.42
IUPAC Name2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
SMILESC/C=C\c1csc(C)n1.CC(C)(C)NCC=O.CC1CCCOC(=O)CC(O)C(C)C(=O)C(C)CC(C)CCC1.CO
InChIInChI=1S/C19H34O4.C7H9NS.C6H13NO.CH4O/c1-13-7-5-8-14(2)11-15(3)19(22)16(4)17(20)12-18(21)23-10-6-9-13;1-3-4-7-5-9-6(2)8-7;1-6(2,3)7-4-5-8;1-2/h13-17,20H,5-12H2,1-4H3;3-5H,1-2H3;5,7H,4H2,1-3H3;2H,1H3/b;4-3-;;
InChIKeyHQGHFXHGLUQZGV-MECAPONASA-N
XLogP6.41
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.92
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole with MolForge

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Related Compounds

(13Z)-4-hydroxy-5,7,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142884022
ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate
CID 145398999
(13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142099491
7-hydroxy-8,8,10,12,18-pentamethyl-4-oxa-19-thia-17-azabicyclo[14.3.0]nonadeca-1(16),17-diene-5,9-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142191260
(4S,7R,9S,13S)-4-hydroxy-5,5,7,9-tetramethyl-13-propyl-oxacyclohexadecane-2,6-dione;(Z)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-amine
CID 143590719
4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 74026072
(4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 10907436
(8R,9Z)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadec-9-ene-1,5-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142247857
(4S,5S,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 21458166
(4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 21458181
1-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 143687358
2-methyl-1,3-thiazole-4-carbaldehyde;oxolane
CID 158730051

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole?
The IUPAC name of 2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole (CID 145399013) is 2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole.
What is the SMILES notation for 2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole?
The canonical SMILES for 2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole is C/C=C\c1csc(C)n1.CC(C)(C)NCC=O.CC1CCCOC(=O)CC(O)C(C)C(=O)C(C)CC(C)CCC1.CO.
What is the InChIKey of 2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole?
The InChIKey is HQGHFXHGLUQZGV-MECAPONASA-N. The full InChI is InChI=1S/C19H34O4.C7H9NS.C6H13NO.CH4O/c1-13-7-5-8-14(2)11-15(3)19(22)16(4)17(20)12-18(21)23-10-6-9-13;1-3-4-7-5-9-6(2)8-7;1-6(2,3)7-4-5-8;1-2/h13-17,20H,5-12H2,1-4H3;3-5H,1-2H3;5,7H,4H2,1-3H3;2H,1H3/b;4-3-;;.
What are the key properties of 2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole?
2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole has a molecular weight of 612.92 g/mol, XLogP of 6.41, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole is sourced from PubChem (CID 145399013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).