(E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione

C13H14O4 — CID 144786379

IUPAC(E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione
SMILESCCC(=O)C(C(C)=O)C(=O)/C=C/c1ccco1
InChIInChI=1S/C13H14O4/c1-3-11(15)13(9(2)14)12(16)7-6-10-5-4-8-17-10/h4-8,13H,3H2,1-2H3/b7-6+
InChIKeyAXCXRYNEOVIVNP-VOTSOKGWSA-N
MW234.25 g/mol
LogP2.05
Rot. Bonds6

About (E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione

(E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione (PubChem CID 144786379) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione.

Molecular Properties

Compound Name(E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione
PubChem CID144786379
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione
SMILESCCC(=O)C(C(C)=O)C(=O)/C=C/c1ccco1
InChIInChI=1S/C13H14O4/c1-3-11(15)13(9(2)14)12(16)7-6-10-5-4-8-17-10/h4-8,13H,3H2,1-2H3/b7-6+
InChIKeyAXCXRYNEOVIVNP-VOTSOKGWSA-N
XLogP2.05
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 59090942
CID 59090942
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
(1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one
CID 102297621
(E,4Z)-7-(furan-2-yl)-4-(furan-2-ylmethylidene)hept-6-ene-2,5-dione
CID 121298354
N-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]hydroxylamine
CID 6926110
(2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoic acid
CID 774945
4-(furan-2-yl)but-3-ene-2-thione
CID 170923429
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
(E)-3-(furan-2-yl)-N,N-dimethylprop-2-enamide
CID 11480633
(E)-1-amino-4-(furan-2-yl)but-3-en-2-one
CID 82502541
(Z)-3-(furan-2-yl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 2298592
(E)-3-(furan-2-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 43416620

Frequently Asked Questions

What is the IUPAC name of (E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione?
The IUPAC name of (E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione (CID 144786379) is (E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione.
What is the SMILES notation for (E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione?
The canonical SMILES for (E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione is CCC(=O)C(C(C)=O)C(=O)/C=C/c1ccco1.
What is the InChIKey of (E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione?
The InChIKey is AXCXRYNEOVIVNP-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-11(15)13(9(2)14)12(16)7-6-10-5-4-8-17-10/h4-8,13H,3H2,1-2H3/b7-6+.
What are the key properties of (E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione?
(E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione has a molecular weight of 234.25 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione is sourced from PubChem (CID 144786379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).