(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene

C23H34O3 — CID 91344772

IUPAC(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene
SMILESCC1=CC[C@H](C(C)C)C=C1.COC1=CC(=O)/C(=C/CC(C)C)C(OC)=C1
InChIInChI=1S/C13H18O3.C10H16/c1-9(2)5-6-11-12(14)7-10(15-3)8-13(11)16-4;1-8(2)10-6-4-9(3)5-7-10/h6-9H,5H2,1-4H3;4-6,8,10H,7H2,1-3H3/b11-6-;/t;10-/m.1/s1
InChIKeyLZOXNIAPLOETJB-LTDILBHPSA-N
MW358.52 g/mol
LogP5.77
Rot. Bonds5

About (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene

(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene (PubChem CID 91344772) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene
PubChem CID91344772
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene
SMILESCC1=CC[C@H](C(C)C)C=C1.COC1=CC(=O)/C(=C/CC(C)C)C(OC)=C1
InChIInChI=1S/C13H18O3.C10H16/c1-9(2)5-6-11-12(14)7-10(15-3)8-13(11)16-4;1-8(2)10-6-4-9(3)5-7-10/h6-9H,5H2,1-4H3;4-6,8,10H,7H2,1-3H3/b11-6-;/t;10-/m.1/s1
InChIKeyLZOXNIAPLOETJB-LTDILBHPSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene with MolForge

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

Launch Full Analysis

Related Compounds

5-propan-2-yl-2-(trideuteriomethyl)cyclohexa-1,3-diene
CID 169445508
[(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate
CID 56600227
2-nitroso-5-propan-2-ylcyclohexa-1,3-diene
CID 121461064
5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene
CID 157406812
(4-propan-2-ylcyclohexa-1,5-dien-1-yl)methanol
CID 519721
5-(methoxymethoxy)-2-methylcyclohexa-1,3-diene
CID 130351223
methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate
CID 163016360
1-methyl-4-[3-(4-methylcyclohexa-2,4-dien-1-yl)butyl]benzene
CID 123827724
(2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one
CID 162533992
2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene
CID 123785324
(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene
CID 89420040
5-iodo-2-methylcyclohexa-1,3-diene
CID 70252237

Frequently Asked Questions

What is the IUPAC name of (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene (CID 91344772) is (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene is CC1=CC[C@H](C(C)C)C=C1.COC1=CC(=O)/C(=C/CC(C)C)C(OC)=C1.
What is the InChIKey of (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is LZOXNIAPLOETJB-LTDILBHPSA-N. The full InChI is InChI=1S/C13H18O3.C10H16/c1-9(2)5-6-11-12(14)7-10(15-3)8-13(11)16-4;1-8(2)10-6-4-9(3)5-7-10/h6-9H,5H2,1-4H3;4-6,8,10H,7H2,1-3H3/b11-6-;/t;10-/m.1/s1.
What are the key properties of (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene?
(6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 358.52 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3,5-dimethoxy-6-(3-methylbutylidene)cyclohexa-2,4-dien-1-one;(5R)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 91344772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).