1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one

C22H34O2 — CID 174733632

IUPAC1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one
SMILESCC1=CCC=C(C)C1.CCCC(=O)C1(OC)C(C)=CCC(C)=C1C
InChIInChI=1S/C14H22O2.C8H12/c1-6-7-13(15)14(16-5)11(3)9-8-10(2)12(14)4;1-7-4-3-5-8(2)6-7/h9H,6-8H2,1-5H3;4-5H,3,6H2,1-2H3
InChIKeyOWXGRIPRGKQQAH-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.10
Rot. Bonds4

About 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one

1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one (PubChem CID 174733632) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one.

Molecular Properties

Compound Name1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one
PubChem CID174733632
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one
SMILESCC1=CCC=C(C)C1.CCCC(=O)C1(OC)C(C)=CCC(C)=C1C
InChIInChI=1S/C14H22O2.C8H12/c1-6-7-13(15)14(16-5)11(3)9-8-10(2)12(14)4;1-7-4-3-5-8(2)6-7/h9H,6-8H2,1-5H3;4-5H,3,6H2,1-2H3
InChIKeyOWXGRIPRGKQQAH-UHFFFAOYSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-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 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one?
The IUPAC name of 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one (CID 174733632) is 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one.
What is the SMILES notation for 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one?
The canonical SMILES for 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one is CC1=CCC=C(C)C1.CCCC(=O)C1(OC)C(C)=CCC(C)=C1C.
What is the InChIKey of 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one?
The InChIKey is OWXGRIPRGKQQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C8H12/c1-6-7-13(15)14(16-5)11(3)9-8-10(2)12(14)4;1-7-4-3-5-8(2)6-7/h9H,6-8H2,1-5H3;4-5H,3,6H2,1-2H3.
What are the key properties of 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one?
1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one has a molecular weight of 330.51 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylcyclohexa-1,4-diene;1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)butan-1-one is sourced from PubChem (CID 174733632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).