2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene

C18H30O — CID 123493230

IUPAC2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene
SMILESC=C(C)CC=C(C)C(=CC)OCC(=C)CCCCC
InChIInChI=1S/C18H30O/c1-7-9-10-11-16(5)14-19-18(8-2)17(6)13-12-15(3)4/h8,13H,3,5,7,9-12,14H2,1-2,4,6H3
InChIKeyVDQINHUWAZHEPQ-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.96
Rot. Bonds10

About 2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene

2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene (PubChem CID 123493230) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene.

Molecular Properties

Compound Name2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene
PubChem CID123493230
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene
SMILESC=C(C)CC=C(C)C(=CC)OCC(=C)CCCCC
InChIInChI=1S/C18H30O/c1-7-9-10-11-16(5)14-19-18(8-2)17(6)13-12-15(3)4/h8,13H,3,5,7,9-12,14H2,1-2,4,6H3
InChIKeyVDQINHUWAZHEPQ-UHFFFAOYSA-N
XLogP5.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(6E,10E,14E)-3,6,10,14-tetramethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan
CID 23425614
1-(1-Ethoxy-vinyl)-cyclohexene
CID 14296312
3-Pentyl-2,5-dihydrofuran
CID 15647309
1-(1-Butoxyethenyl)cyclohexene
CID 11019469
1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene
CID 11229119
3-butyl-4-[(3E)-3-ethylidenehept-1-en-2-yl]-2-methyl-2,5-dihydrofuran
CID 11832235
7-Oxabicycloheptene
CID 66665834
2-heptyl-3,4-dimethyl-2H-pyran
CID 67283434
3-methyl-2-octyl-2H-pyran
CID 85787136
1-(3-Methylbut-2-enoxy)cyclohexene
CID 86158325
5,6,7,8-Tetrahydro benzopyran
CID 155801680
(2E,3Z)-2-ethylidene-3-(2-fluoroethylidene)-6-propyloxane
CID 144232410

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene?
The IUPAC name of 2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene (CID 123493230) is 2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene.
What is the SMILES notation for 2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene?
The canonical SMILES for 2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene is C=C(C)CC=C(C)C(=CC)OCC(=C)CCCCC.
What is the InChIKey of 2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene?
The InChIKey is VDQINHUWAZHEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-7-9-10-11-16(5)14-19-18(8-2)17(6)13-12-15(3)4/h8,13H,3,5,7,9-12,14H2,1-2,4,6H3.
What are the key properties of 2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene?
2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene has a molecular weight of 262.44 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene is sourced from PubChem (CID 123493230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).