1-(oxan-4-yl)dodecan-5-one

C17H32O2 — CID 114192976

IUPAC1-(oxan-4-yl)dodecan-5-one
SMILESCCCCCCCC(=O)CCCCC1CCOCC1
InChIInChI=1S/C17H32O2/c1-2-3-4-5-6-10-17(18)11-8-7-9-16-12-14-19-15-13-16/h16H,2-15H2,1H3
InChIKeyIZIPOCGURDOSJQ-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.90
Rot. Bonds11

About 1-(oxan-4-yl)dodecan-5-one

1-(oxan-4-yl)dodecan-5-one (PubChem CID 114192976) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-(oxan-4-yl)dodecan-5-one.

Molecular Properties

Compound Name1-(oxan-4-yl)dodecan-5-one
PubChem CID114192976
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name1-(oxan-4-yl)dodecan-5-one
SMILESCCCCCCCC(=O)CCCCC1CCOCC1
InChIInChI=1S/C17H32O2/c1-2-3-4-5-6-10-17(18)11-8-7-9-16-12-14-19-15-13-16/h16H,2-15H2,1H3
InChIKeyIZIPOCGURDOSJQ-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyltritriacontan-16-one
CID 175774225
1-cyclopentylhenicosan-4-one
CID 521722
1-(oxan-4-yl)hexan-3-one
CID 62385519
1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one
CID 114191929
7-amino-1-(oxan-4-yl)decan-5-one
CID 114193631
1-cyclopentylpentadecan-3-one
CID 114969105
1-(oxan-4-yl)undecan-5-ol
CID 114191725
8-cyclohexyloctan-4-one
CID 143863986
nonadecan-7-one
CID 12913434
pentacosane-7,19-dione
CID 139254510
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)dodecan-5-one?
The IUPAC name of 1-(oxan-4-yl)dodecan-5-one (CID 114192976) is 1-(oxan-4-yl)dodecan-5-one.
What is the SMILES notation for 1-(oxan-4-yl)dodecan-5-one?
The canonical SMILES for 1-(oxan-4-yl)dodecan-5-one is CCCCCCCC(=O)CCCCC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)dodecan-5-one?
The InChIKey is IZIPOCGURDOSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-2-3-4-5-6-10-17(18)11-8-7-9-16-12-14-19-15-13-16/h16H,2-15H2,1H3.
What are the key properties of 1-(oxan-4-yl)dodecan-5-one?
1-(oxan-4-yl)dodecan-5-one has a molecular weight of 268.44 g/mol, XLogP of 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)dodecan-5-one is sourced from PubChem (CID 114192976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).