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

C23H32O2 — CID 145096874

IUPACethane;[(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
SMILESCC.COC1(C)/C=C\C/C=C(C(=O)C2=CC=C(C)C(C)(C)C=C2)\C=C/1
InChIInChI=1S/C21H26O2.C2H6/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;1-2/h7-15H,6H2,1-5H3;1-2H3/b13-7-,15-12-,17-8+;
InChIKeyKRAVYEPOBCTPSW-LNCDKMDXSA-N
MW340.51 g/mol
LogP5.90
Rot. Bonds3

About 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

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 (PubChem CID 145096874) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;[(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 CID145096874
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Nameethane;[(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
SMILESCC.COC1(C)/C=C\C/C=C(C(=O)C2=CC=C(C)C(C)(C)C=C2)\C=C/1
InChIInChI=1S/C21H26O2.C2H6/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;1-2/h7-15H,6H2,1-5H3;1-2H3/b13-7-,15-12-,17-8+;
InChIKeyKRAVYEPOBCTPSW-LNCDKMDXSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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,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
1-(4-Tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 158409086
(2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one
CID 170066009
[(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
(3Z,5E,7E,9Z)-7-ethenyl-5-ethylidene-2-methoxyundeca-1,3,7,9-tetraen-6-one
CID 145552614

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.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 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?
The InChIKey is KRAVYEPOBCTPSW-LNCDKMDXSA-N. The full InChI is InChI=1S/C21H26O2.C2H6/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;1-2/h7-15H,6H2,1-5H3;1-2H3/b13-7-,15-12-,17-8+;.
What are the key properties of 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?
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 has a molecular weight of 340.51 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145096874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).