[(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone

C21H26O2 — CID 145096875

IUPAC[(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
SMILESCOC1(C)/C=C\C/C=C(C(=O)C2=CC=C(C)C(C)(C)C=C2)\C=C/1
InChIInChI=1S/C21H26O2/c1-16-9-10-18(11-14-20(16,2)3)19(22)17-8-6-7-13-21(4,23-5)15-12-17/h7-15H,6H2,1-5H3/b13-7-,15-12-,17-8+
InChIKeyFIOANXBTSIWSLL-CLPSUORLSA-N
MW310.44 g/mol
LogP4.87
Rot. Bonds3

About [(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone

[(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone (PubChem CID 145096875) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is [(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone.

Molecular Properties

Compound Name[(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
PubChem CID145096875
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name[(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
SMILESCOC1(C)/C=C\C/C=C(C(=O)C2=CC=C(C)C(C)(C)C=C2)\C=C/1
InChIInChI=1S/C21H26O2/c1-16-9-10-18(11-14-20(16,2)3)19(22)17-8-6-7-13-21(4,23-5)15-12-17/h7-15H,6H2,1-5H3/b13-7-,15-12-,17-8+
InChIKeyFIOANXBTSIWSLL-CLPSUORLSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone 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

1-(4-Tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 66769193
1-(4-Tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 66769193
(Z,4E)-4-(2-methoxyethylidene)oct-5-en-3-one
CID 88269018
(Z,4E)-4-(2-methoxyethylidene)oct-5-en-3-one
CID 88269018
[(2E,6E,8E)-3,7,11,11-tetramethyl-10-oxododeca-2,6,8-trienyl] acetate
CID 89893752
4-Ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one
CID 123771435
ethane;(3Z,5Z)-3-ethenyl-4-methoxy-8,8-dimethylnona-3,5-dien-2-one
CID 142995037
(E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one
CID 143209695
(E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one
CID 143209695
(5,5-Dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone
CID 144753163
ethane;[(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
CID 145096874
ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
CID 145108829

Frequently Asked Questions

What is the IUPAC name of [(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone?
The IUPAC name of [(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone (CID 145096875) is [(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone.
What is the SMILES notation for [(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone?
The canonical SMILES for [(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone is COC1(C)/C=C\C/C=C(C(=O)C2=CC=C(C)C(C)(C)C=C2)\C=C/1.
What is the InChIKey of [(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone?
The InChIKey is FIOANXBTSIWSLL-CLPSUORLSA-N. The full InChI is InChI=1S/C21H26O2/c1-16-9-10-18(11-14-20(16,2)3)19(22)17-8-6-7-13-21(4,23-5)15-12-17/h7-15H,6H2,1-5H3/b13-7-,15-12-,17-8+.
What are the key properties of [(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone?
[(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone has a molecular weight of 310.44 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone is sourced from PubChem (CID 145096875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).