ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate

C23H30O3 — CID 15521341

IUPACethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/c1ccoc1/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H30O3/c1-6-25-22(24)16-17(2)9-10-19-13-15-26-21(19)12-11-20-18(3)8-7-14-23(20,4)5/h9-13,15-16H,6-8,14H2,1-5H3/b10-9+,12-11+,17-16+
InChIKeyDMNDCYDBZJEYRL-YGJQHRJUSA-N
MW354.49 g/mol
LogP6.34
Rot. Bonds6

About ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate

ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate (PubChem CID 15521341) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate
PubChem CID15521341
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Nameethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/c1ccoc1/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H30O3/c1-6-25-22(24)16-17(2)9-10-19-13-15-26-21(19)12-11-20-18(3)8-7-14-23(20,4)5/h9-13,15-16H,6-8,14H2,1-5H3/b10-9+,12-11+,17-16+
InChIKeyDMNDCYDBZJEYRL-YGJQHRJUSA-N
XLogP6.34
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate (CID 15521341) is ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/c1ccoc1/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate?
The InChIKey is DMNDCYDBZJEYRL-YGJQHRJUSA-N. The full InChI is InChI=1S/C23H30O3/c1-6-25-22(24)16-17(2)9-10-19-13-15-26-21(19)12-11-20-18(3)8-7-14-23(20,4)5/h9-13,15-16H,6-8,14H2,1-5H3/b10-9+,12-11+,17-16+.
What are the key properties of ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate?
ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate has a molecular weight of 354.49 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate is sourced from PubChem (CID 15521341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).