8-octan-4-yl-1,5-dioxecane-2,4-dione

C16H28O4 — CID 174706332

IUPAC8-octan-4-yl-1,5-dioxecane-2,4-dione
SMILESCCCCC(CCC)C1CCOC(=O)CC(=O)OCC1
InChIInChI=1S/C16H28O4/c1-3-5-7-13(6-4-2)14-8-10-19-15(17)12-16(18)20-11-9-14/h13-14H,3-12H2,1-2H3
InChIKeyGDHMCDXSHWWJOE-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds6

About 8-octan-4-yl-1,5-dioxecane-2,4-dione

8-octan-4-yl-1,5-dioxecane-2,4-dione (PubChem CID 174706332) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 8-octan-4-yl-1,5-dioxecane-2,4-dione.

Molecular Properties

Compound Name8-octan-4-yl-1,5-dioxecane-2,4-dione
PubChem CID174706332
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name8-octan-4-yl-1,5-dioxecane-2,4-dione
SMILESCCCCC(CCC)C1CCOC(=O)CC(=O)OCC1
InChIInChI=1S/C16H28O4/c1-3-5-7-13(6-4-2)14-8-10-19-15(17)12-16(18)20-11-9-14/h13-14H,3-12H2,1-2H3
InChIKeyGDHMCDXSHWWJOE-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 143122305
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CID 118974929
3-heptan-4-yloxolane
CID 162375259
CID 175703987
CID 175703987
undecan-5-ylcyclohexane
CID 524419
(5S)-5-butyloxepan-2-one
CID 100982091
(5R)-5-butyloxepan-2-one
CID 71354172
3-hexadecan-4-yloxolane-2,5-dione
CID 152596663
(5R)-5-(4-methylcyclohexyl)octanal
CID 118900354
3-(heptan-4-ylamino)oxolan-2-one
CID 43824129
4-cyclopropylheptadecanoic acid
CID 68637833

Frequently Asked Questions

What is the IUPAC name of 8-octan-4-yl-1,5-dioxecane-2,4-dione?
The IUPAC name of 8-octan-4-yl-1,5-dioxecane-2,4-dione (CID 174706332) is 8-octan-4-yl-1,5-dioxecane-2,4-dione.
What is the SMILES notation for 8-octan-4-yl-1,5-dioxecane-2,4-dione?
The canonical SMILES for 8-octan-4-yl-1,5-dioxecane-2,4-dione is CCCCC(CCC)C1CCOC(=O)CC(=O)OCC1.
What is the InChIKey of 8-octan-4-yl-1,5-dioxecane-2,4-dione?
The InChIKey is GDHMCDXSHWWJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-5-7-13(6-4-2)14-8-10-19-15(17)12-16(18)20-11-9-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 8-octan-4-yl-1,5-dioxecane-2,4-dione?
8-octan-4-yl-1,5-dioxecane-2,4-dione has a molecular weight of 284.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-octan-4-yl-1,5-dioxecane-2,4-dione is sourced from PubChem (CID 174706332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).