(5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone

C21H26O2 — CID 144753163

IUPAC(5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone
SMILESCOC12C=CC(C(=O)C3=CCCC(C)(C)C=C3)=CC(C)(C=C1)C2
InChIInChI=1S/C21H26O2/c1-19(2)9-5-6-16(7-10-19)18(22)17-8-11-21(23-4)13-12-20(3,14-17)15-21/h6-8,10-14H,5,9,15H2,1-4H3
InChIKeySQFSMMMEAMPAJI-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.71
Rot. Bonds3

About (5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone

(5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone (PubChem CID 144753163) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone.

Molecular Properties

Compound Name(5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone
PubChem CID144753163
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone
SMILESCOC12C=CC(C(=O)C3=CCCC(C)(C)C=C3)=CC(C)(C=C1)C2
InChIInChI=1S/C21H26O2/c1-19(2)9-5-6-16(7-10-19)18(22)17-8-11-21(23-4)13-12-20(3,14-17)15-21/h6-8,10-14H,5,9,15H2,1-4H3
InChIKeySQFSMMMEAMPAJI-UHFFFAOYSA-N
XLogP4.71
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 ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

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
[(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
[(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
[(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 145108830
[(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 145108830

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone?
The IUPAC name of (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) is (5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone.
What is the SMILES notation for (5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone?
The canonical SMILES for (5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone is COC12C=CC(C(=O)C3=CCCC(C)(C)C=C3)=CC(C)(C=C1)C2.
What is the InChIKey of (5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone?
The InChIKey is SQFSMMMEAMPAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-19(2)9-5-6-16(7-10-19)18(22)17-8-11-21(23-4)13-12-20(3,14-17)15-21/h6-8,10-14H,5,9,15H2,1-4H3.
What are the key properties of (5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone?
(5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone has a molecular weight of 310.44 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone is sourced from PubChem (CID 144753163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).