1-methoxyoct-7-ene-2,4-dione

C9H14O3 — CID 14987394

IUPAC1-methoxyoct-7-ene-2,4-dione
SMILESC=CCCC(=O)CC(=O)COC
InChIInChI=1S/C9H14O3/c1-3-4-5-8(10)6-9(11)7-12-2/h3H,1,4-7H2,2H3
InChIKeyWHQKKKRGZMNCKO-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.13
Rot. Bonds7

About 1-methoxyoct-7-ene-2,4-dione

1-methoxyoct-7-ene-2,4-dione (PubChem CID 14987394) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-methoxyoct-7-ene-2,4-dione.

Molecular Properties

Compound Name1-methoxyoct-7-ene-2,4-dione
PubChem CID14987394
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-methoxyoct-7-ene-2,4-dione
SMILESC=CCCC(=O)CC(=O)COC
InChIInChI=1S/C9H14O3/c1-3-4-5-8(10)6-9(11)7-12-2/h3H,1,4-7H2,2H3
InChIKeyWHQKKKRGZMNCKO-UHFFFAOYSA-N
XLogP1.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-oxohept-6-eneperoxoic acid
CID 22070798
aluminum tris(3-oxohept-6-enoate)
CID 173427604
1-(methylamino)hept-6-en-3-one
CID 116561070
methyl 2-methylidenehex-5-enoate
CID 12706152
1-hydroxyhept-6-en-3-one
CID 152521380
1-(propan-2-ylamino)hex-5-en-2-one
CID 116554839
1-(methoxymethoxy)oct-7-en-2-one
CID 101480489
methyl 2-(pent-4-enoylamino)acetate
CID 59153848
(5E)-5-methoxyhepta-1,5-diene
CID 88979708
tert-butyl N-(2-oxohex-5-enyl)carbamate
CID 178201050
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355
[2-(methylamino)-2-oxoethyl] pent-4-enoate
CID 163471503

Frequently Asked Questions

What is the IUPAC name of 1-methoxyoct-7-ene-2,4-dione?
The IUPAC name of 1-methoxyoct-7-ene-2,4-dione (CID 14987394) is 1-methoxyoct-7-ene-2,4-dione.
What is the SMILES notation for 1-methoxyoct-7-ene-2,4-dione?
The canonical SMILES for 1-methoxyoct-7-ene-2,4-dione is C=CCCC(=O)CC(=O)COC.
What is the InChIKey of 1-methoxyoct-7-ene-2,4-dione?
The InChIKey is WHQKKKRGZMNCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-5-8(10)6-9(11)7-12-2/h3H,1,4-7H2,2H3.
What are the key properties of 1-methoxyoct-7-ene-2,4-dione?
1-methoxyoct-7-ene-2,4-dione has a molecular weight of 170.21 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyoct-7-ene-2,4-dione is sourced from PubChem (CID 14987394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).