1,8-dimethoxyoctane-4,5-dione

C10H18O4 — CID 139993978

IUPAC1,8-dimethoxyoctane-4,5-dione
SMILESCOCCCC(=O)C(=O)CCCOC
InChIInChI=1S/C10H18O4/c1-13-7-3-5-9(11)10(12)6-4-8-14-2/h3-8H2,1-2H3
InChIKeyLQPRTRDEQUMAJO-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.98
Rot. Bonds9

About 1,8-dimethoxyoctane-4,5-dione

1,8-dimethoxyoctane-4,5-dione (PubChem CID 139993978) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1,8-dimethoxyoctane-4,5-dione.

Molecular Properties

Compound Name1,8-dimethoxyoctane-4,5-dione
PubChem CID139993978
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1,8-dimethoxyoctane-4,5-dione
SMILESCOCCCC(=O)C(=O)CCCOC
InChIInChI=1S/C10H18O4/c1-13-7-3-5-9(11)10(12)6-4-8-14-2/h3-8H2,1-2H3
InChIKeyLQPRTRDEQUMAJO-UHFFFAOYSA-N
XLogP0.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-methoxybutanamide
CID 22414177
5-methoxypentan-2-one acetate
CID 123446374
methyl 4-methoxybutanoate
CID 542317
4-methoxybutanamide;hydrochloride
CID 141117964
7-methoxy-2-oxoheptanoic acid
CID 91618473
1-bromo-5-methoxypentan-2-one
CID 12794990
1-methoxynonan-4-one
CID 65091900
6-methoxy-3-oxohexanoic acid
CID 57018252
4-(3-methoxypropoxy)butanoic acid
CID 60918159
disodium;1,2-dimethoxyethane;carbonate
CID 86669059
1-(dimethylamino)-5-methoxypentan-2-one
CID 114854087
4-(7-methoxyheptoxy)butanoic acid
CID 15409527

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethoxyoctane-4,5-dione?
The IUPAC name of 1,8-dimethoxyoctane-4,5-dione (CID 139993978) is 1,8-dimethoxyoctane-4,5-dione.
What is the SMILES notation for 1,8-dimethoxyoctane-4,5-dione?
The canonical SMILES for 1,8-dimethoxyoctane-4,5-dione is COCCCC(=O)C(=O)CCCOC.
What is the InChIKey of 1,8-dimethoxyoctane-4,5-dione?
The InChIKey is LQPRTRDEQUMAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-13-7-3-5-9(11)10(12)6-4-8-14-2/h3-8H2,1-2H3.
What are the key properties of 1,8-dimethoxyoctane-4,5-dione?
1,8-dimethoxyoctane-4,5-dione has a molecular weight of 202.25 g/mol, XLogP of 0.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethoxyoctane-4,5-dione is sourced from PubChem (CID 139993978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).