3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

C15H24O4 — CID 13436243

IUPAC3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCCC1CC2(CC(CCCC)OC2=O)C(=O)O1
InChIInChI=1S/C15H24O4/c1-3-5-7-11-9-15(13(16)18-11)10-12(8-6-4-2)19-14(15)17/h11-12H,3-10H2,1-2H3
InChIKeyPCXQHAZJWPLGCH-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.98
Rot. Bonds6

About 3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 13436243) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID13436243
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCCC1CC2(CC(CCCC)OC2=O)C(=O)O1
InChIInChI=1S/C15H24O4/c1-3-5-7-11-9-15(13(16)18-11)10-12(8-6-4-2)19-14(15)17/h11-12H,3-10H2,1-2H3
InChIKeyPCXQHAZJWPLGCH-UHFFFAOYSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 13436243) is 3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is CCCCC1CC2(CC(CCCC)OC2=O)C(=O)O1.
What is the InChIKey of 3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is PCXQHAZJWPLGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-5-7-11-9-15(13(16)18-11)10-12(8-6-4-2)19-14(15)17/h11-12H,3-10H2,1-2H3.
What are the key properties of 3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 268.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 13436243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).