ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate

C20H24O4 — CID 21137916

IUPACethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/C1=CC(C)(C)Oc2cccc(OC)c21
InChIInChI=1S/C20H24O4/c1-6-23-18(21)12-14(2)10-11-15-13-20(3,4)24-17-9-7-8-16(22-5)19(15)17/h7-13H,6H2,1-5H3/b11-10+,14-12+
InChIKeyCUESZIWAPWPBTM-CYZWUHAYSA-N
MW328.41 g/mol
LogP4.32
Rot. Bonds5

About ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate

ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate (PubChem CID 21137916) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate
PubChem CID21137916
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Nameethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/C1=CC(C)(C)Oc2cccc(OC)c21
InChIInChI=1S/C20H24O4/c1-6-23-18(21)12-14(2)10-11-15-13-20(3,4)24-17-9-7-8-16(22-5)19(15)17/h7-13H,6H2,1-5H3/b11-10+,14-12+
InChIKeyCUESZIWAPWPBTM-CYZWUHAYSA-N
XLogP4.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate (CID 21137916) is ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/C1=CC(C)(C)Oc2cccc(OC)c21.
What is the InChIKey of ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate?
The InChIKey is CUESZIWAPWPBTM-CYZWUHAYSA-N. The full InChI is InChI=1S/C20H24O4/c1-6-23-18(21)12-14(2)10-11-15-13-20(3,4)24-17-9-7-8-16(22-5)19(15)17/h7-13H,6H2,1-5H3/b11-10+,14-12+.
What are the key properties of ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate?
ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate has a molecular weight of 328.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 21137916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).