1,1-diethoxydodecan-2-one

C16H32O3 — CID 79494973

IUPAC1,1-diethoxydodecan-2-one
SMILESCCCCCCCCCCC(=O)C(OCC)OCC
InChIInChI=1S/C16H32O3/c1-4-7-8-9-10-11-12-13-14-15(17)16(18-5-2)19-6-3/h16H,4-14H2,1-3H3
InChIKeyZTERNGSFKZQNQC-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.49
Rot. Bonds14

About 1,1-diethoxydodecan-2-one

1,1-diethoxydodecan-2-one (PubChem CID 79494973) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is 1,1-diethoxydodecan-2-one.

Molecular Properties

Compound Name1,1-diethoxydodecan-2-one
PubChem CID79494973
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name1,1-diethoxydodecan-2-one
SMILESCCCCCCCCCCC(=O)C(OCC)OCC
InChIInChI=1S/C16H32O3/c1-4-7-8-9-10-11-12-13-14-15(17)16(18-5-2)19-6-3/h16H,4-14H2,1-3H3
InChIKeyZTERNGSFKZQNQC-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.49
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-dimethoxyoctadecan-2-one
CID 54059971
diethyl 2-hexanoylpropanedioate
CID 11065103
1-cyclopropyl-1-ethoxyheptan-2-one
CID 116709315
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
2-hydroxyicosan-3-one
CID 57023276
9-silylheptadecane-8,10-dione
CID 175052946
13-pentadecylheptacosane-12,14-dione
CID 141100144
11-propylhenicosane-10,12-dione
CID 57313364
2-chloroheptadecan-3-one
CID 88651520
17-butyltritriacontane-16,18-dione
CID 173360243
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxydodecan-2-one?
The IUPAC name of 1,1-diethoxydodecan-2-one (CID 79494973) is 1,1-diethoxydodecan-2-one.
What is the SMILES notation for 1,1-diethoxydodecan-2-one?
The canonical SMILES for 1,1-diethoxydodecan-2-one is CCCCCCCCCCC(=O)C(OCC)OCC.
What is the InChIKey of 1,1-diethoxydodecan-2-one?
The InChIKey is ZTERNGSFKZQNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-4-7-8-9-10-11-12-13-14-15(17)16(18-5-2)19-6-3/h16H,4-14H2,1-3H3.
What are the key properties of 1,1-diethoxydodecan-2-one?
1,1-diethoxydodecan-2-one has a molecular weight of 272.43 g/mol, XLogP of 4.49, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxydodecan-2-one is sourced from PubChem (CID 79494973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).