(E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one

C12H14O3 — CID 143982477

IUPAC(E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one
SMILESCOC1=CC=C(/C=C/C(C)=O)CC=C1O
InChIInChI=1S/C12H14O3/c1-9(13)3-4-10-5-7-11(14)12(15-2)8-6-10/h3-4,6-8,14H,5H2,1-2H3/b4-3+
InChIKeyZLLKBRMDDQGCHM-ONEGZZNKSA-N
MW206.24 g/mol
LogP2.43
Rot. Bonds3

About (E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one

(E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one (PubChem CID 143982477) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one
PubChem CID143982477
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one
SMILESCOC1=CC=C(/C=C/C(C)=O)CC=C1O
InChIInChI=1S/C12H14O3/c1-9(13)3-4-10-5-7-11(14)12(15-2)8-6-10/h3-4,6-8,14H,5H2,1-2H3/b4-3+
InChIKeyZLLKBRMDDQGCHM-ONEGZZNKSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one (CID 143982477) is (E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one is COC1=CC=C(/C=C/C(C)=O)CC=C1O.
What is the InChIKey of (E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one?
The InChIKey is ZLLKBRMDDQGCHM-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(13)3-4-10-5-7-11(14)12(15-2)8-6-10/h3-4,6-8,14H,5H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one?
(E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one has a molecular weight of 206.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-hydroxy-4-methoxycyclohepta-1,3,5-trien-1-yl)but-3-en-2-one is sourced from PubChem (CID 143982477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).