6-methoxyhepta-1,3,5-triene

C8H12O — CID 90882924

IUPAC6-methoxyhepta-1,3,5-triene
SMILESC=CC=CC=C(C)OC
InChIInChI=1S/C8H12O/c1-4-5-6-7-8(2)9-3/h4-7H,1H2,2-3H3
InChIKeyGDBJNVWGWWVIAO-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.28
Rot. Bonds3

About 6-methoxyhepta-1,3,5-triene

6-methoxyhepta-1,3,5-triene (PubChem CID 90882924) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 6-methoxyhepta-1,3,5-triene.

Molecular Properties

Compound Name6-methoxyhepta-1,3,5-triene
PubChem CID90882924
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name6-methoxyhepta-1,3,5-triene
SMILESC=CC=CC=C(C)OC
InChIInChI=1S/C8H12O/c1-4-5-6-7-8(2)9-3/h4-7H,1H2,2-3H3
InChIKeyGDBJNVWGWWVIAO-UHFFFAOYSA-N
XLogP2.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butane;(3E)-4-methoxypenta-1,3-diene
CID 142879851
(2E,4E)-hepta-2,4,6-trien-2-ol
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methyl 2-ethenylhepta-2,4,6-trienoate
CID 91067832
6-bromohepta-1,3,5-triene
CID 123654102
ethane;[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxybenzene
CID 143117952
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanylmethanamine
CID 142099177
(4E,6Z)-4-methylnona-1,4,6,8-tetraen-2-amine
CID 155465991
(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
(3Z,5Z,7E)-6-methylnona-1,3,5,7-tetraene
CID 144512529
N-[(2Z,4E)-5-methoxyhexa-2,4-dien-2-yl]methanimine
CID 167253000
(2E,4E)-2-chloro-5-methoxyhexa-2,4-diene
CID 122521311
(2E,4E,6E)-1,1,8,8-tetramethoxy-2,7-dimethylocta-2,4,6-triene
CID 10753573

Frequently Asked Questions

What is the IUPAC name of 6-methoxyhepta-1,3,5-triene?
The IUPAC name of 6-methoxyhepta-1,3,5-triene (CID 90882924) is 6-methoxyhepta-1,3,5-triene.
What is the SMILES notation for 6-methoxyhepta-1,3,5-triene?
The canonical SMILES for 6-methoxyhepta-1,3,5-triene is C=CC=CC=C(C)OC.
What is the InChIKey of 6-methoxyhepta-1,3,5-triene?
The InChIKey is GDBJNVWGWWVIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-4-5-6-7-8(2)9-3/h4-7H,1H2,2-3H3.
What are the key properties of 6-methoxyhepta-1,3,5-triene?
6-methoxyhepta-1,3,5-triene has a molecular weight of 124.18 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyhepta-1,3,5-triene is sourced from PubChem (CID 90882924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).