methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate

C16H22O5 — CID 24773840

IUPACmethyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate
SMILESC=C(C1=C(C(=O)OC)C(CC)OC1)/C(=C/CC)C(=O)OC
InChIInChI=1S/C16H22O5/c1-6-8-11(15(17)19-4)10(3)12-9-21-13(7-2)14(12)16(18)20-5/h8,13H,3,6-7,9H2,1-2,4-5H3/b11-8-
InChIKeyIDPXWJTZFCODRX-FLIBITNWSA-N
MW294.35 g/mol
LogP2.33
Rot. Bonds6

About methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate

methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate (PubChem CID 24773840) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate
PubChem CID24773840
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate
SMILESC=C(C1=C(C(=O)OC)C(CC)OC1)/C(=C/CC)C(=O)OC
InChIInChI=1S/C16H22O5/c1-6-8-11(15(17)19-4)10(3)12-9-21-13(7-2)14(12)16(18)20-5/h8,13H,3,6-7,9H2,1-2,4-5H3/b11-8-
InChIKeyIDPXWJTZFCODRX-FLIBITNWSA-N
XLogP2.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate?
The IUPAC name of methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate (CID 24773840) is methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate is C=C(C1=C(C(=O)OC)C(CC)OC1)/C(=C/CC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate?
The InChIKey is IDPXWJTZFCODRX-FLIBITNWSA-N. The full InChI is InChI=1S/C16H22O5/c1-6-8-11(15(17)19-4)10(3)12-9-21-13(7-2)14(12)16(18)20-5/h8,13H,3,6-7,9H2,1-2,4-5H3/b11-8-.
What are the key properties of methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate?
methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate is sourced from PubChem (CID 24773840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).