(4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine

C12H20O — CID 12986855

IUPAC(4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine
SMILESCC1C=COCC/C1=C\C(C)(C)C
InChIInChI=1S/C12H20O/c1-10-5-7-13-8-6-11(10)9-12(2,3)4/h5,7,9-10H,6,8H2,1-4H3/b11-9+
InChIKeyOONCOXCAYJSZRV-PKNBQFBNSA-N
MW180.29 g/mol
LogP3.53
Rot. Bonds

About (4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine

(4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine (PubChem CID 12986855) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine.

Molecular Properties

Compound Name(4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine
PubChem CID12986855
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine
SMILESCC1C=COCC/C1=C\C(C)(C)C
InChIInChI=1S/C12H20O/c1-10-5-7-13-8-6-11(10)9-12(2,3)4/h5,7,9-10H,6,8H2,1-4H3/b11-9+
InChIKeyOONCOXCAYJSZRV-PKNBQFBNSA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine?
The IUPAC name of (4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine (CID 12986855) is (4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine.
What is the SMILES notation for (4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine?
The canonical SMILES for (4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine is CC1C=COCC/C1=C\C(C)(C)C.
What is the InChIKey of (4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine?
The InChIKey is OONCOXCAYJSZRV-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H20O/c1-10-5-7-13-8-6-11(10)9-12(2,3)4/h5,7,9-10H,6,8H2,1-4H3/b11-9+.
What are the key properties of (4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine?
(4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine has a molecular weight of 180.29 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2,2-dimethylpropylidene)-5-methyl-3,5-dihydro-2H-oxepine is sourced from PubChem (CID 12986855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).