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

C37H72N2O3 — CID 142247804

IUPACethane;3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal;N-methylmethanamine;(6E,8Z)-7-methyl-4-methylidenedeca-1,6,8-triene
SMILESC=CCC(=C)C/C=C(C)/C=C\C.CC.CNC.CNCCCC(C)CCCC(C)CC(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C21H41NO3.C12H18.C2H7N.C2H6/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;1-5-7-11(3)9-10-12(4)8-6-2;1-3-2;1-2/h14,16-19,22,24H,7-13,15H2,1-6H3;5-6,8,10H,1,3,7,9H2,2,4H3;3H,1-2H3;1-2H3/b;8-6-,12-10+;;
InChIKeyPOBWCZDSSRDLJG-PDIZFXCSSA-N
MW592.99 g/mol
LogP8.89
Rot. Bonds20

About 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

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 (PubChem CID 142247804) has the molecular formula C37H72N2O3 and a molecular weight of 592.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal;N-methylmethanamine;(6E,8Z)-7-methyl-4-methylidenedeca-1,6,8-triene
PubChem CID142247804
Molecular FormulaC37H72N2O3
Molecular Weight592.99 g/mol
Exact Mass592.55
IUPAC Nameethane;3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadecanal;N-methylmethanamine;(6E,8Z)-7-methyl-4-methylidenedeca-1,6,8-triene
SMILESC=CCC(=C)C/C=C(C)/C=C\C.CC.CNC.CNCCCC(C)CCCC(C)CC(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C21H41NO3.C12H18.C2H7N.C2H6/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;1-5-7-11(3)9-10-12(4)8-6-2;1-3-2;1-2/h14,16-19,22,24H,7-13,15H2,1-6H3;5-6,8,10H,1,3,7,9H2,2,4H3;3H,1-2H3;1-2H3/b;8-6-,12-10+;;
InChIKeyPOBWCZDSSRDLJG-PDIZFXCSSA-N
XLogP8.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
(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
(10E,12Z)-3-hydroxy-4,4,6,8,12-pentamethyl-15-(methylamino)-5-oxopentadeca-10,12-dienal
CID 142177274
(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247799
(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247820
(2R,6E,8E,12E)-3-hydroxy-4,12-dimethyl-2-(3-oxobutyl)-14-(prop-2-enylamino)tetradeca-6,8,12-trienal
CID 144281338
(13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 144859918
N-[(5R)-3-cyclohexa-1,3-dien-1-yl-4-formyl-5-hydroxy-6,6-dimethylheptyl]formamide
CID 145696754

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC(=C)C/C=C(C)/C=C\C.CC.CNC.CNCCCC(C)CCCC(C)CC(C)C(=O)C(C)(C)C(O)CC=O.
What is the InChIKey of 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?
The InChIKey is POBWCZDSSRDLJG-PDIZFXCSSA-N. The full InChI is InChI=1S/C21H41NO3.C12H18.C2H7N.C2H6/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;1-5-7-11(3)9-10-12(4)8-6-2;1-3-2;1-2/h14,16-19,22,24H,7-13,15H2,1-6H3;5-6,8,10H,1,3,7,9H2,2,4H3;3H,1-2H3;1-2H3/b;8-6-,12-10+;;.
What are the key properties of 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?
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 has a molecular weight of 592.99 g/mol, XLogP of 8.89, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142247804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).