(4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one

C14H18O3 — CID 10704847

IUPAC(4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one
SMILESCO/C(C(=O)CC(C)C)=C1\C=CC(=O)C(C)=C1
InChIInChI=1S/C14H18O3/c1-9(2)7-13(16)14(17-4)11-5-6-12(15)10(3)8-11/h5-6,8-9H,7H2,1-4H3/b14-11+
InChIKeyHVSOTPJYLCLEPW-SDNWHVSQSA-N
MW234.29 g/mol
LogP2.59
Rot. Bonds4

About (4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one

(4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one (PubChem CID 10704847) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one
PubChem CID10704847
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one
SMILESCO/C(C(=O)CC(C)C)=C1\C=CC(=O)C(C)=C1
InChIInChI=1S/C14H18O3/c1-9(2)7-13(16)14(17-4)11-5-6-12(15)10(3)8-11/h5-6,8-9H,7H2,1-4H3/b14-11+
InChIKeyHVSOTPJYLCLEPW-SDNWHVSQSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one (CID 10704847) is (4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one is CO/C(C(=O)CC(C)C)=C1\C=CC(=O)C(C)=C1.
What is the InChIKey of (4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one?
The InChIKey is HVSOTPJYLCLEPW-SDNWHVSQSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(2)7-13(16)14(17-4)11-5-6-12(15)10(3)8-11/h5-6,8-9H,7H2,1-4H3/b14-11+.
What are the key properties of (4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one?
(4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one has a molecular weight of 234.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1-methoxy-4-methyl-2-oxopentylidene)-2-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10704847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).