6-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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

C48H70N2O2 — CID 146341503

IUPAC6-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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
SMILESCC1=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(NC(C)(C)C)CC2(C)C)C(C)(C)CC(NC(C)(C)C)C1=O
InChIInChI=1S/C48H70N2O2/c1-33(23-19-25-35(3)27-29-39-37(5)43(51)41(31-47(39,13)14)49-45(7,8)9)21-17-18-22-34(2)24-20-26-36(4)28-30-40-38(6)44(52)42(32-48(40,15)16)50-46(10,11)12/h17-30,41-42,49-50H,31-32H2,1-16H3/b18-17+,23-19+,24-20+,29-27+,30-28+,33-21+,34-22+,35-25+,36-26+
InChIKeyFYYYQSSEEUDNIL-BTDWFYNMSA-N
MW707.10 g/mol
LogP11.70
Rot. Bonds12

About 6-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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 146341503) has the molecular formula C48H70N2O2 and a molecular weight of 707.10 g/mol. Its IUPAC name is 6-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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 CID146341503
Molecular FormulaC48H70N2O2
Molecular Weight707.10 g/mol
Exact Mass706.54
IUPAC Name6-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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
SMILESCC1=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(NC(C)(C)C)CC2(C)C)C(C)(C)CC(NC(C)(C)C)C1=O
InChIInChI=1S/C48H70N2O2/c1-33(23-19-25-35(3)27-29-39-37(5)43(51)41(31-47(39,13)14)49-45(7,8)9)21-17-18-22-34(2)24-20-26-36(4)28-30-40-38(6)44(52)42(32-48(40,15)16)50-46(10,11)12/h17-30,41-42,49-50H,31-32H2,1-16H3/b18-17+,23-19+,24-20+,29-27+,30-28+,33-21+,34-22+,35-25+,36-26+
InChIKeyFYYYQSSEEUDNIL-BTDWFYNMSA-N
XLogP11.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.10
LogP ≤ 511.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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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Frequently Asked Questions

What is the IUPAC name of 6-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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 146341503) is 6-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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 CC1=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(NC(C)(C)C)CC2(C)C)C(C)(C)CC(NC(C)(C)C)C1=O.
What is the InChIKey of 6-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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 FYYYQSSEEUDNIL-BTDWFYNMSA-N. The full InChI is InChI=1S/C48H70N2O2/c1-33(23-19-25-35(3)27-29-39-37(5)43(51)41(31-47(39,13)14)49-45(7,8)9)21-17-18-22-34(2)24-20-26-36(4)28-30-40-38(6)44(52)42(32-48(40,15)16)50-46(10,11)12/h17-30,41-42,49-50H,31-32H2,1-16H3/b18-17+,23-19+,24-20+,29-27+,30-28+,33-21+,34-22+,35-25+,36-26+.
What are the key properties of 6-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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 707.10 g/mol, XLogP of 11.70, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(tert-butylamino)-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 146341503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).