6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one

C44H62N2O2 — CID 153399559

IUPAC6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one
SMILESCCNC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)C(NCC)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C44H62N2O2/c1-13-45-39-29-43(9,10)37(35(7)41(39)47)27-25-33(5)23-17-21-31(3)19-15-16-20-32(4)22-18-24-34(6)26-28-38-36(8)42(48)40(46-14-2)30-44(38,11)12/h15-28,39-40,45-46H,13-14,29-30H2,1-12H3
InChIKeyYUCULVNRUFQROW-UHFFFAOYSA-N
MW650.99 g/mol
LogP10.14
Rot. Bonds14

About 6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one

6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one (PubChem CID 153399559) has the molecular formula C44H62N2O2 and a molecular weight of 650.99 g/mol. Its IUPAC name is 6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one
PubChem CID153399559
Molecular FormulaC44H62N2O2
Molecular Weight650.99 g/mol
Exact Mass650.48
IUPAC Name6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one
SMILESCCNC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)C(NCC)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C44H62N2O2/c1-13-45-39-29-43(9,10)37(35(7)41(39)47)27-25-33(5)23-17-21-31(3)19-15-16-20-32(4)22-18-24-34(6)26-28-38-36(8)42(48)40(46-14-2)30-44(38,11)12/h15-28,39-40,45-46H,13-14,29-30H2,1-12H3
InChIKeyYUCULVNRUFQROW-UHFFFAOYSA-N
XLogP10.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.99
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 146341504
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,2-trifluoroethylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(2,2,2-trifluoroethylamino)cyclohex-2-en-1-one
CID 146341515
(2E,4E,6E,8E)-N-(4-fluorocyclohexyl)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 176773559
2,5-Bis[2-methyl-6-(methylamino)heptan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 20238096
2,5-Bis[6-(butylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 20238150
2,5-Bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 56619996
4,4-Bis[2-(ethylamino)propyl]-6-methylidenecyclohex-2-en-1-one
CID 57258674
4-(7-Butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione
CID 58445888
(6-Amino-1,5-dimethylcyclohexa-2,4-dien-1-yl)-piperidin-2-ylmethanone
CID 67612162
1-[2-[9-[[1-(1-Carbamoylcyclohexa-2,4-dien-1-yl)-3-methyl-1-oxobutan-2-yl]amino]nonylamino]-3-methylbutanoyl]cyclohexa-2,4-diene-1-carboxamide
CID 87388939
(2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 89285273
(2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 89285378

Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one?
The IUPAC name of 6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one (CID 153399559) is 6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one is CCNC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)C(NCC)CC2(C)C)=C(C)C1=O.
What is the InChIKey of 6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one?
The InChIKey is YUCULVNRUFQROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N2O2/c1-13-45-39-29-43(9,10)37(35(7)41(39)47)27-25-33(5)23-17-21-31(3)19-15-16-20-32(4)22-18-24-34(6)26-28-38-36(8)42(48)40(46-14-2)30-44(38,11)12/h15-28,39-40,45-46H,13-14,29-30H2,1-12H3.
What are the key properties of 6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one?
6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one has a molecular weight of 650.99 g/mol, XLogP of 10.14, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)-3-[18-[4-(ethylamino)-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-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 153399559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).