methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate

C17H22O5 — CID 19819058

IUPACmethyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate
SMILESCOC(=O)OC/C=C(\C)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C17H22O5/c1-10(8-9-22-17(20)21-5)6-7-14-13(4)15(18)11(2)12(3)16(14)19/h8H,6-7,9H2,1-5H3/b10-8+
InChIKeyOKJZEGYVVODIIS-CSKARUKUSA-N
MW306.36 g/mol
LogP3.30
Rot. Bonds5

About methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate

methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate (PubChem CID 19819058) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate.

Molecular Properties

Compound Namemethyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate
PubChem CID19819058
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namemethyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate
SMILESCOC(=O)OC/C=C(\C)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C17H22O5/c1-10(8-9-22-17(20)21-5)6-7-14-13(4)15(18)11(2)12(3)16(14)19/h8H,6-7,9H2,1-5H3/b10-8+
InChIKeyOKJZEGYVVODIIS-CSKARUKUSA-N
XLogP3.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate 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 methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate?
The IUPAC name of methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate (CID 19819058) is methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate.
What is the SMILES notation for methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate?
The canonical SMILES for methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate is COC(=O)OC/C=C(\C)CCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate?
The InChIKey is OKJZEGYVVODIIS-CSKARUKUSA-N. The full InChI is InChI=1S/C17H22O5/c1-10(8-9-22-17(20)21-5)6-7-14-13(4)15(18)11(2)12(3)16(14)19/h8H,6-7,9H2,1-5H3/b10-8+.
What are the key properties of methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate?
methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate has a molecular weight of 306.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(E)-3-methyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pent-2-enyl] carbonate is sourced from PubChem (CID 19819058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).