(1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one

C11H10O2 — CID 102297621

IUPAC(1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one
SMILESC=C=C(C)C(=O)/C=C/c1ccco1
InChIInChI=1S/C11H10O2/c1-3-9(2)11(12)7-6-10-5-4-8-13-10/h4-8H,1H2,2H3/b7-6+
InChIKeyBOGMOLUQYBOMCC-VOTSOKGWSA-N
MW174.20 g/mol
LogP2.59
Rot. Bonds3

About (1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one

(1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one (PubChem CID 102297621) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is (1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one.

Molecular Properties

Compound Name(1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one
PubChem CID102297621
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name(1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one
SMILESC=C=C(C)C(=O)/C=C/c1ccco1
InChIInChI=1S/C11H10O2/c1-3-9(2)11(12)7-6-10-5-4-8-13-10/h4-8H,1H2,2H3/b7-6+
InChIKeyBOGMOLUQYBOMCC-VOTSOKGWSA-N
XLogP2.59
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 59090942
CID 59090942
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(2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoic acid
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3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
(E)-3-(furan-2-yl)-N,N-dimethylprop-2-enamide
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CID 20843414
CID 20843414
(E)-4-acetyl-1-(furan-2-yl)hept-1-ene-3,5-dione
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formaldehyde;furan-2-carbaldehyde;propan-2-one
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CID 82502541

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one?
The IUPAC name of (1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one (CID 102297621) is (1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one.
What is the SMILES notation for (1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one?
The canonical SMILES for (1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one is C=C=C(C)C(=O)/C=C/c1ccco1.
What is the InChIKey of (1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one?
The InChIKey is BOGMOLUQYBOMCC-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H10O2/c1-3-9(2)11(12)7-6-10-5-4-8-13-10/h4-8H,1H2,2H3/b7-6+.
What are the key properties of (1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one?
(1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one has a molecular weight of 174.20 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one is sourced from PubChem (CID 102297621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).