ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate

C22H31NO4 — CID 11303313

IUPACethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate
SMILESCCOC(=O)C(C=C=C(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO4/c1-8-26-19(24)18(23-20(25)27-22(5,6)7)15-14-17(21(2,3)4)16-12-10-9-11-13-16/h9-13,15,18H,8H2,1-7H3,(H,23,25)
InChIKeyKTRHQJHCXVBRTP-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.73
Rot. Bonds5

About ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate

ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate (PubChem CID 11303313) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate
PubChem CID11303313
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Nameethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate
SMILESCCOC(=O)C(C=C=C(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO4/c1-8-26-19(24)18(23-20(25)27-22(5,6)7)15-14-17(21(2,3)4)16-12-10-9-11-13-16/h9-13,15,18H,8H2,1-7H3,(H,23,25)
InChIKeyKTRHQJHCXVBRTP-UHFFFAOYSA-N
XLogP4.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate 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 ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate?
The IUPAC name of ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate (CID 11303313) is ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate.
What is the SMILES notation for ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate?
The canonical SMILES for ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate is CCOC(=O)C(C=C=C(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate?
The InChIKey is KTRHQJHCXVBRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-8-26-19(24)18(23-20(25)27-22(5,6)7)15-14-17(21(2,3)4)16-12-10-9-11-13-16/h9-13,15,18H,8H2,1-7H3,(H,23,25).
What are the key properties of ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate?
ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate has a molecular weight of 373.49 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhepta-3,4-dienoate is sourced from PubChem (CID 11303313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).