6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C46H67NO3 — CID 146341454

IUPAC6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCCCC(O)C(=O)/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/C1=C(C)C(=O)C(NCC(C)(C)C)CC1(C)C)CC
InChIInChI=1S/C46H67NO3/c1-14-20-42(48)44(50)37(7)39(15-2)29-27-35(5)25-18-23-33(3)21-16-17-22-34(4)24-19-26-36(6)28-30-40-38(8)43(49)41(31-46(40,12)13)47-32-45(9,10)11/h16-19,21-30,41-42,47-48H,14-15,20,31-32H2,1-13H3/b17-16+,23-18+,24-19+,29-27+,30-28+,33-21+,34-22+,35-25+,36-26+,39-37+
InChIKeyPAYYZAISKQWCPR-QRSBFCEMSA-N
MW682.05 g/mol
LogP11.33
Rot. Bonds17

About 6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 146341454) has the molecular formula C46H67NO3 and a molecular weight of 682.05 g/mol. Its IUPAC name is 6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID146341454
Molecular FormulaC46H67NO3
Molecular Weight682.05 g/mol
Exact Mass681.51
IUPAC Name6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCCCC(O)C(=O)/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/C1=C(C)C(=O)C(NCC(C)(C)C)CC1(C)C)CC
InChIInChI=1S/C46H67NO3/c1-14-20-42(48)44(50)37(7)39(15-2)29-27-35(5)25-18-23-33(3)21-16-17-22-34(4)24-19-26-36(6)28-30-40-38(8)43(49)41(31-46(40,12)13)47-32-45(9,10)11/h16-19,21-30,41-42,47-48H,14-15,20,31-32H2,1-13H3/b17-16+,23-18+,24-19+,29-27+,30-28+,33-21+,34-22+,35-25+,36-26+,39-37+
InChIKeyPAYYZAISKQWCPR-QRSBFCEMSA-N
XLogP11.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.05
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 146341454) is 6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is CCCC(O)C(=O)/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/C1=C(C)C(=O)C(NCC(C)(C)C)CC1(C)C)CC.
What is the InChIKey of 6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is PAYYZAISKQWCPR-QRSBFCEMSA-N. The full InChI is InChI=1S/C46H67NO3/c1-14-20-42(48)44(50)37(7)39(15-2)29-27-35(5)25-18-23-33(3)21-16-17-22-34(4)24-19-26-36(6)28-30-40-38(8)43(49)41(31-46(40,12)13)47-32-45(9,10)11/h16-19,21-30,41-42,47-48H,14-15,20,31-32H2,1-13H3/b17-16+,23-18+,24-19+,29-27+,30-28+,33-21+,34-22+,35-25+,36-26+,39-37+.
What are the key properties of 6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 682.05 g/mol, XLogP of 11.33, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropylamino)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-19-ethyl-22-hydroxy-3,7,12,16,20-pentamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 146341454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).