3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one

C43H60N2O2 — CID 146341389

IUPAC3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one
SMILESCNC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(N(C)C)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C43H60N2O2/c1-30(20-16-22-32(3)24-26-36-34(5)40(46)38(44-11)28-42(36,7)8)18-14-15-19-31(2)21-17-23-33(4)25-27-37-35(6)41(47)39(45(12)13)29-43(37,9)10/h14-27,38-39,44H,28-29H2,1-13H3/b15-14+,20-16+,21-17+,26-24+,27-25+,30-18+,31-19+,32-22+,33-23+
InChIKeyURWABUBMFMIGNM-XEQQTBIXSA-N
MW636.97 g/mol
LogP9.70
Rot. Bonds12

About 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one (PubChem CID 146341389) has the molecular formula C43H60N2O2 and a molecular weight of 636.97 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one
PubChem CID146341389
Molecular FormulaC43H60N2O2
Molecular Weight636.97 g/mol
Exact Mass636.47
IUPAC Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one
SMILESCNC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(N(C)C)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C43H60N2O2/c1-30(20-16-22-32(3)24-26-36-34(5)40(46)38(44-11)28-42(36,7)8)18-14-15-19-31(2)21-17-23-33(4)25-27-37-35(6)41(47)39(45(12)13)29-43(37,9)10/h14-27,38-39,44H,28-29H2,1-13H3/b15-14+,20-16+,21-17+,26-24+,27-25+,30-18+,31-19+,32-22+,33-23+
InChIKeyURWABUBMFMIGNM-XEQQTBIXSA-N
XLogP9.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.97
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one?
The IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one (CID 146341389) is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one?
The canonical SMILES for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one is CNC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(N(C)C)CC2(C)C)=C(C)C1=O.
What is the InChIKey of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one?
The InChIKey is URWABUBMFMIGNM-XEQQTBIXSA-N. The full InChI is InChI=1S/C43H60N2O2/c1-30(20-16-22-32(3)24-26-36-34(5)40(46)38(44-11)28-42(36,7)8)18-14-15-19-31(2)21-17-23-33(4)25-27-37-35(6)41(47)39(45(12)13)29-43(37,9)10/h14-27,38-39,44H,28-29H2,1-13H3/b15-14+,20-16+,21-17+,26-24+,27-25+,30-18+,31-19+,32-22+,33-23+.
What are the key properties of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one?
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one has a molecular weight of 636.97 g/mol, XLogP of 9.70, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(dimethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-(methylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 146341389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).