methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate

C12H16O4 — CID 12717501

IUPACmethyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1OC(C)=C(C(C)=O)C1C
InChIInChI=1S/C12H16O4/c1-7-10(5-6-11(14)15-4)16-9(3)12(7)8(2)13/h5-7,10H,1-4H3/b6-5+
InChIKeyHELTUWJBGSJMCH-AATRIKPKSA-N
MW224.26 g/mol
LogP1.61
Rot. Bonds3

About methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate

methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate (PubChem CID 12717501) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate
PubChem CID12717501
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1OC(C)=C(C(C)=O)C1C
InChIInChI=1S/C12H16O4/c1-7-10(5-6-11(14)15-4)16-9(3)12(7)8(2)13/h5-7,10H,1-4H3/b6-5+
InChIKeyHELTUWJBGSJMCH-AATRIKPKSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Prostaglandins
CID 6145931
Aristolactone
CID 13821316
Anthecotulide
CID 11962174
Sarcostolide B
CID 24970449
Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
(4E,8S,9S)-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
CID 155559006
Acetoxyanthecotulide
CID 11522381
Sarcostolide A
CID 24970448
Sarcostolide D
CID 24970450
Sarcostolide C
CID 24970507

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate (CID 12717501) is methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate is COC(=O)/C=C/C1OC(C)=C(C(C)=O)C1C.
What is the InChIKey of methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate?
The InChIKey is HELTUWJBGSJMCH-AATRIKPKSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-10(5-6-11(14)15-4)16-9(3)12(7)8(2)13/h5-7,10H,1-4H3/b6-5+.
What are the key properties of methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate?
methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 12717501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).