(10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal

C21H37NO3 — CID 142177274

IUPAC(10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal
SMILESCNCC/C=C(C)\C=C\CC(C)CC(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C21H37NO3/c1-16(11-8-13-22-6)9-7-10-17(2)15-18(3)20(25)21(4,5)19(24)12-14-23/h7,9,11,14,17-19,22,24H,8,10,12-13,15H2,1-6H3/b9-7+,16-11-
InChIKeyRNIUGHLVQVNURT-SZFVZERQSA-N
MW351.53 g/mol
LogP3.70
Rot. Bonds13

About (10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal

(10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal (PubChem CID 142177274) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is (10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal.

Molecular Properties

Compound Name(10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal
PubChem CID142177274
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name(10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal
SMILESCNCC/C=C(C)\C=C\CC(C)CC(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C21H37NO3/c1-16(11-8-13-22-6)9-7-10-17(2)15-18(3)20(25)21(4,5)19(24)12-14-23/h7,9,11,14,17-19,22,24H,8,10,12-13,15H2,1-6H3/b9-7+,16-11-
InChIKeyRNIUGHLVQVNURT-SZFVZERQSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal with MolForge

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Related Compounds

(4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177233
ethane;3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal;N-methylmethanamine;(6E,8Z)-7-methyl-4-methylidenedeca-1,6,8-triene
CID 142247804
(Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal
CID 142095332
(11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177217
(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177224
N-[(3Z,5E)-13-hydroxy-4,8,10,12,12-pentamethyl-11-oxopentadeca-3,5-dienyl]formamide
CID 142177236
(11E,13Z)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177270
(2R,6E,8E,12E)-3-hydroxy-4,12-dimethyl-2-(3-oxobutyl)-14-(prop-2-enylamino)tetradeca-6,8,12-trienal
CID 144281338

Frequently Asked Questions

What is the IUPAC name of (10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal?
The IUPAC name of (10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal (CID 142177274) is (10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal.
What is the SMILES notation for (10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal?
The canonical SMILES for (10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal is CNCC/C=C(C)\C=C\CC(C)CC(C)C(=O)C(C)(C)C(O)CC=O.
What is the InChIKey of (10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal?
The InChIKey is RNIUGHLVQVNURT-SZFVZERQSA-N. The full InChI is InChI=1S/C21H37NO3/c1-16(11-8-13-22-6)9-7-10-17(2)15-18(3)20(25)21(4,5)19(24)12-14-23/h7,9,11,14,17-19,22,24H,8,10,12-13,15H2,1-6H3/b9-7+,16-11-.
What are the key properties of (10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal?
(10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal has a molecular weight of 351.53 g/mol, XLogP of 3.70, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal is sourced from PubChem (CID 142177274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).