methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate

C16H20O4 — CID 166126824

IUPACmethyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate
SMILESC/C=C/C1=C(C(=O)OC)C(=O)C(C)(/C=C/C=C/CC)O1
InChIInChI=1S/C16H20O4/c1-5-7-8-9-11-16(3)14(17)13(15(18)19-4)12(20-16)10-6-2/h6-11H,5H2,1-4H3/b8-7+,10-6+,11-9+
InChIKeyKRKRNFJPWDGGGZ-AIQQMXLGSA-N
MW276.33 g/mol
LogP2.87
Rot. Bonds5

About methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate

methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate (PubChem CID 166126824) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate
PubChem CID166126824
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate
SMILESC/C=C/C1=C(C(=O)OC)C(=O)C(C)(/C=C/C=C/CC)O1
InChIInChI=1S/C16H20O4/c1-5-7-8-9-11-16(3)14(17)13(15(18)19-4)12(20-16)10-6-2/h6-11H,5H2,1-4H3/b8-7+,10-6+,11-9+
InChIKeyKRKRNFJPWDGGGZ-AIQQMXLGSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Gregatin F1
CID 156581009
Gregatin F2
CID 156581010
Gregatin G1
CID 156581011
Gregatin G2
CID 156581012
(E,E,E)-(-)-5-(1,3-Hexadienyl)-4-methoxy-5-methyl-3-(1-oxo-2-butenyl)-2(5H)-furanone
CID 101316768
Asperfuranone C
CID 146683351
trihazone D
CID 162680195
Methyl 2,5,5-trimethyl-4-oxofuran-3-carboxylate
CID 101775659
methyl (5R)-5-[(E,5R)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate
CID 162648553
methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate
CID 162650435
Asperfuranone B
CID 146683350
methyl (2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetate
CID 162923677

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate (CID 166126824) is methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate is C/C=C/C1=C(C(=O)OC)C(=O)C(C)(/C=C/C=C/CC)O1.
What is the InChIKey of methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate?
The InChIKey is KRKRNFJPWDGGGZ-AIQQMXLGSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-7-8-9-11-16(3)14(17)13(15(18)19-4)12(20-16)10-6-2/h6-11H,5H2,1-4H3/b8-7+,10-6+,11-9+.
What are the key properties of methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate?
methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(E)-prop-1-enyl]furan-3-carboxylate is sourced from PubChem (CID 166126824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).