[3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate

C23H35NO5 — CID 123976340

IUPAC[3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate
SMILESCCOC(=O)OC(=C(C(N)=O)C1(C)C=C(C)C=CC1C)C1(C)CCC(OC)CC1
InChIInChI=1S/C23H35NO5/c1-7-28-21(26)29-19(22(4)12-10-17(27-6)11-13-22)18(20(24)25)23(5)14-15(2)8-9-16(23)3/h8-9,14,16-17H,7,10-13H2,1-6H3,(H2,24,25)
InChIKeyKIGVTKGLRUSPCO-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.65
Rot. Bonds6

About [3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate

[3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate (PubChem CID 123976340) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is [3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate.

Molecular Properties

Compound Name[3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate
PubChem CID123976340
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name[3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate
SMILESCCOC(=O)OC(=C(C(N)=O)C1(C)C=C(C)C=CC1C)C1(C)CCC(OC)CC1
InChIInChI=1S/C23H35NO5/c1-7-28-21(26)29-19(22(4)12-10-17(27-6)11-13-22)18(20(24)25)23(5)14-15(2)8-9-16(23)3/h8-9,14,16-17H,7,10-13H2,1-6H3,(H2,24,25)
InChIKeyKIGVTKGLRUSPCO-UHFFFAOYSA-N
XLogP4.65
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate?
The IUPAC name of [3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate (CID 123976340) is [3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate.
What is the SMILES notation for [3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate?
The canonical SMILES for [3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate is CCOC(=O)OC(=C(C(N)=O)C1(C)C=C(C)C=CC1C)C1(C)CCC(OC)CC1.
What is the InChIKey of [3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate?
The InChIKey is KIGVTKGLRUSPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5/c1-7-28-21(26)29-19(22(4)12-10-17(27-6)11-13-22)18(20(24)25)23(5)14-15(2)8-9-16(23)3/h8-9,14,16-17H,7,10-13H2,1-6H3,(H2,24,25).
What are the key properties of [3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate?
[3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate has a molecular weight of 405.54 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate is sourced from PubChem (CID 123976340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).