3-methoxyhepta-1,2-diene

C8H14O — CID 12809050

IUPAC3-methoxyhepta-1,2-diene
SMILESC=C=C(CCCC)OC
InChIInChI=1S/C8H14O/c1-4-6-7-8(5-2)9-3/h2,4,6-7H2,1,3H3
InChIKeyDSJNGSNJYYTGJI-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.49
Rot. Bonds4

About 3-methoxyhepta-1,2-diene

3-methoxyhepta-1,2-diene (PubChem CID 12809050) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-methoxyhepta-1,2-diene.

Molecular Properties

Compound Name3-methoxyhepta-1,2-diene
PubChem CID12809050
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3-methoxyhepta-1,2-diene
SMILESC=C=C(CCCC)OC
InChIInChI=1S/C8H14O/c1-4-6-7-8(5-2)9-3/h2,4,6-7H2,1,3H3
InChIKeyDSJNGSNJYYTGJI-UHFFFAOYSA-N
XLogP2.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxy-1-pentene
CID 143007
2-Methoxyhex-1-ene
CID 551586
2-Methoxy-1-heptene
CID 551618
1-Hexene, 2-ethoxy-
CID 10376321
2-Butoxyhex-1-ene
CID 15578219
Vinyl hexa-1,2-dien-3-yl ether
CID 145578
3-Ethenoxyhepta-1,2-diene
CID 15700787
2-Ethenoxyhex-1-ene
CID 18353950
2-Hex-1-en-2-yloxyhex-1-ene
CID 19796088
1-Methoxycyclohepta-1,2-diene
CID 57048687
1-Methoxycyclohexa-1,2-diene
CID 57178098
2-Methoxyhepta-1,6-diene
CID 88282574

Frequently Asked Questions

What is the IUPAC name of 3-methoxyhepta-1,2-diene?
The IUPAC name of 3-methoxyhepta-1,2-diene (CID 12809050) is 3-methoxyhepta-1,2-diene.
What is the SMILES notation for 3-methoxyhepta-1,2-diene?
The canonical SMILES for 3-methoxyhepta-1,2-diene is C=C=C(CCCC)OC.
What is the InChIKey of 3-methoxyhepta-1,2-diene?
The InChIKey is DSJNGSNJYYTGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-6-7-8(5-2)9-3/h2,4,6-7H2,1,3H3.
What are the key properties of 3-methoxyhepta-1,2-diene?
3-methoxyhepta-1,2-diene has a molecular weight of 126.20 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyhepta-1,2-diene is sourced from PubChem (CID 12809050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).