(4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one

C14H20O2 — CID 13173672

IUPAC(4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one
SMILESC=C(C)/C=C/C(=O)C(C)(C)CC1OC=C1C
InChIInChI=1S/C14H20O2/c1-10(2)6-7-13(15)14(4,5)8-12-11(3)9-16-12/h6-7,9,12H,1,8H2,2-5H3/b7-6+
InChIKeyGHSVTLQPKDKZDT-VOTSOKGWSA-N
MW220.31 g/mol
LogP3.41
Rot. Bonds5

About (4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one

(4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one (PubChem CID 13173672) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one
PubChem CID13173672
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one
SMILESC=C(C)/C=C/C(=O)C(C)(C)CC1OC=C1C
InChIInChI=1S/C14H20O2/c1-10(2)6-7-13(15)14(4,5)8-12-11(3)9-16-12/h6-7,9,12H,1,8H2,2-5H3/b7-6+
InChIKeyGHSVTLQPKDKZDT-VOTSOKGWSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.41
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'}

Analyze (4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one?
The IUPAC name of (4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one (CID 13173672) is (4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one.
What is the SMILES notation for (4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one?
The canonical SMILES for (4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one is C=C(C)/C=C/C(=O)C(C)(C)CC1OC=C1C.
What is the InChIKey of (4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one?
The InChIKey is GHSVTLQPKDKZDT-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(2)6-7-13(15)14(4,5)8-12-11(3)9-16-12/h6-7,9,12H,1,8H2,2-5H3/b7-6+.
What are the key properties of (4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one?
(4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one has a molecular weight of 220.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2,2,6-trimethyl-1-(3-methyl-2H-oxet-2-yl)hepta-4,6-dien-3-one is sourced from PubChem (CID 13173672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).