[(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

C28H40O2 — CID 145108830

IUPAC[(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
SMILESCCCC(CC)OC1(C)/C=C\C(C(=O)C2=CC=C(C)C(C)(C)C=C2)=C/C(C)(C)/C=C\1
InChIInChI=1S/C28H40O2/c1-9-11-24(10-2)30-28(8)17-15-23(20-26(4,5)18-19-28)25(29)22-13-12-21(3)27(6,7)16-14-22/h12-20,24H,9-11H2,1-8H3/b17-15-,19-18-,23-20+
InChIKeyOXQCDOQOEXWZSI-QASXLBDNSA-N
MW408.63 g/mol
LogP7.46
Rot. Bonds7

About [(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

[(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 (PubChem CID 145108830) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145108830
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name[(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
SMILESCCCC(CC)OC1(C)/C=C\C(C(=O)C2=CC=C(C)C(C)(C)C=C2)=C/C(C)(C)/C=C\1
InChIInChI=1S/C28H40O2/c1-9-11-24(10-2)30-28(8)17-15-23(20-26(4,5)18-19-28)25(29)22-13-12-21(3)27(6,7)16-14-22/h12-20,24H,9-11H2,1-8H3/b17-15-,19-18-,23-20+
InChIKeyOXQCDOQOEXWZSI-QASXLBDNSA-N
XLogP7.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(6E,10R,11E,13Z)-10-ethoxy-2,6,10,14-tetramethylhexadeca-2,6,11,13,15-pentaen-4-one
CID 162991962
(6E,10R,11E,13E)-10-ethoxy-2,6,10,14-tetramethylhexadeca-2,6,11,13,15-pentaen-4-one
CID 162991963
(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,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
(6E,11E,13E)-10-ethoxy-2,6,10,14-tetramethylhexadeca-2,6,11,13,15-pentaen-4-one
CID 23247429
(6E,11E,13Z)-10-ethoxy-2,6,10,14-tetramethylhexadeca-2,6,11,13,15-pentaen-4-one
CID 23247430
10-Ethoxy-2,6,10,14-tetramethylhexadeca-2,6,11,13,15-pentaen-4-one
CID 74028311
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC(CC)OC1(C)/C=C\C(C(=O)C2=CC=C(C)C(C)(C)C=C2)=C/C(C)(C)/C=C\1.
What is the InChIKey of [(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?
The InChIKey is OXQCDOQOEXWZSI-QASXLBDNSA-N. The full InChI is InChI=1S/C28H40O2/c1-9-11-24(10-2)30-28(8)17-15-23(20-26(4,5)18-19-28)25(29)22-13-12-21(3)27(6,7)16-14-22/h12-20,24H,9-11H2,1-8H3/b17-15-,19-18-,23-20+.
What are the key properties of [(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?
[(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 has a molecular weight of 408.63 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145108830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).