(3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one

C13H18O2 — CID 142413905

IUPAC(3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one
SMILESC=C/C(=C\C1=C(C)CC(C)(C)O1)C(C)=O
InChIInChI=1S/C13H18O2/c1-6-11(10(3)14)7-12-9(2)8-13(4,5)15-12/h6-7H,1,8H2,2-5H3/b11-7+
InChIKeyCNHNCOPJMVYVTJ-YRNVUSSQSA-N
MW206.28 g/mol
LogP3.16
Rot. Bonds3

About (3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one

(3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one (PubChem CID 142413905) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one
PubChem CID142413905
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one
SMILESC=C/C(=C\C1=C(C)CC(C)(C)O1)C(C)=O
InChIInChI=1S/C13H18O2/c1-6-11(10(3)14)7-12-9(2)8-13(4,5)15-12/h6-7H,1,8H2,2-5H3/b11-7+
InChIKeyCNHNCOPJMVYVTJ-YRNVUSSQSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one?
The IUPAC name of (3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one (CID 142413905) is (3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one.
What is the SMILES notation for (3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one?
The canonical SMILES for (3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one is C=C/C(=C\C1=C(C)CC(C)(C)O1)C(C)=O.
What is the InChIKey of (3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one?
The InChIKey is CNHNCOPJMVYVTJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H18O2/c1-6-11(10(3)14)7-12-9(2)8-13(4,5)15-12/h6-7H,1,8H2,2-5H3/b11-7+.
What are the key properties of (3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one?
(3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one has a molecular weight of 206.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one is sourced from PubChem (CID 142413905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).