1-(1,4-dioxan-2-yl)tridecan-1-one

C17H32O3 — CID 65350783

IUPAC1-(1,4-dioxan-2-yl)tridecan-1-one
SMILESCCCCCCCCCCCCC(=O)C1COCCO1
InChIInChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)17-15-19-13-14-20-17/h17H,2-15H2,1H3
InChIKeyVFOISCZGXXEAHX-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.28
Rot. Bonds12

About 1-(1,4-dioxan-2-yl)tridecan-1-one

1-(1,4-dioxan-2-yl)tridecan-1-one (PubChem CID 65350783) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)tridecan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)tridecan-1-one
PubChem CID65350783
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name1-(1,4-dioxan-2-yl)tridecan-1-one
SMILESCCCCCCCCCCCCC(=O)C1COCCO1
InChIInChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)17-15-19-13-14-20-17/h17H,2-15H2,1H3
InChIKeyVFOISCZGXXEAHX-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-propyloxan-3-one
CID 44440838
Ksovlvjecgrhsm-iucakerbsa-
CID 10534920
1-(3-Dodecyloxiran-2-yl)ethanone
CID 90977884
1-(3-Tridecyloxiran-2-yl)ethanone
CID 91234771
1-[(2S,3R)-3-propyloxiran-2-yl]undecan-1-one
CID 101029223
1-(Oxan-2-yl)octan-2-one
CID 101809504
1-(6-Ethyloxan-2-yl)octan-2-one
CID 101809506
1-(1,4-Dioxan-2-yl)octan-2-one
CID 101809507
cis-2,6-Dibutyltetrahydro-4h-pyran-4-one
CID 129706953
3-Propan-2-yloxytridecan-2-one
CID 134905697
1-(6-Ethyl-1,4-dioxan-2-yl)octan-2-one
CID 139254017
1-(1,4-Dioxan-2-yl)decan-2-one
CID 162408424

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)tridecan-1-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)tridecan-1-one (CID 65350783) is 1-(1,4-dioxan-2-yl)tridecan-1-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)tridecan-1-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)tridecan-1-one is CCCCCCCCCCCCC(=O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)tridecan-1-one?
The InChIKey is VFOISCZGXXEAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-16(18)17-15-19-13-14-20-17/h17H,2-15H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)tridecan-1-one?
1-(1,4-dioxan-2-yl)tridecan-1-one has a molecular weight of 284.44 g/mol, XLogP of 4.28, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)tridecan-1-one is sourced from PubChem (CID 65350783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).