1,1-dimethoxyoctadecan-2-one

C20H40O3 — CID 54059971

IUPAC1,1-dimethoxyoctadecan-2-one
SMILESCCCCCCCCCCCCCCCCC(=O)C(OC)OC
InChIInChI=1S/C20H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22-2)23-3/h20H,4-18H2,1-3H3
InChIKeyLYZHQWDZKKWUMS-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.05
Rot. Bonds18

About 1,1-dimethoxyoctadecan-2-one

1,1-dimethoxyoctadecan-2-one (PubChem CID 54059971) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 1,1-dimethoxyoctadecan-2-one.

Molecular Properties

Compound Name1,1-dimethoxyoctadecan-2-one
PubChem CID54059971
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name1,1-dimethoxyoctadecan-2-one
SMILESCCCCCCCCCCCCCCCCC(=O)C(OC)OC
InChIInChI=1S/C20H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22-2)23-3/h20H,4-18H2,1-3H3
InChIKeyLYZHQWDZKKWUMS-UHFFFAOYSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-diethoxydodecan-2-one
CID 79494973
4-methoxypentadecan-5-one
CID 116708152
2-methoxy-3-oxoundecanamide
CID 91551788
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
methyl 2-methyl-3-oxododecanoate
CID 86063741
1-cyclopropyl-1-methoxytetradecan-2-one
CID 116708948
9-silylheptadecane-8,10-dione
CID 175052946
2-hydroxyicosan-3-one
CID 57023276
methyl 2-fluoro-3-oxododecanoate
CID 141197568
1-cyclopenta-2,4-dien-1-yl-1-methoxyundecan-2-one
CID 67420374
2-chloroheptadecan-3-one
CID 88651520

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyoctadecan-2-one?
The IUPAC name of 1,1-dimethoxyoctadecan-2-one (CID 54059971) is 1,1-dimethoxyoctadecan-2-one.
What is the SMILES notation for 1,1-dimethoxyoctadecan-2-one?
The canonical SMILES for 1,1-dimethoxyoctadecan-2-one is CCCCCCCCCCCCCCCCC(=O)C(OC)OC.
What is the InChIKey of 1,1-dimethoxyoctadecan-2-one?
The InChIKey is LYZHQWDZKKWUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22-2)23-3/h20H,4-18H2,1-3H3.
What are the key properties of 1,1-dimethoxyoctadecan-2-one?
1,1-dimethoxyoctadecan-2-one has a molecular weight of 328.54 g/mol, XLogP of 6.05, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyoctadecan-2-one is sourced from PubChem (CID 54059971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).