2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one

C28H52O3 — CID 11575736

IUPAC2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one
SMILESCCCCCC1(CCCCC)CCC2(CCC(CCCCC)(CCCCC)O2)C(=O)O1
InChIInChI=1S/C28H52O3/c1-5-9-13-17-26(18-14-10-6-2)21-23-28(25(29)30-26)24-22-27(31-28,19-15-11-7-3)20-16-12-8-4/h5-24H2,1-4H3
InChIKeyDHCCABMTDOYYCR-UHFFFAOYSA-N
MW436.72 g/mol
LogP8.67
Rot. Bonds16

About 2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one

2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one (PubChem CID 11575736) has the molecular formula C28H52O3 and a molecular weight of 436.72 g/mol. Its IUPAC name is 2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one.

Molecular Properties

Compound Name2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one
PubChem CID11575736
Molecular FormulaC28H52O3
Molecular Weight436.72 g/mol
Exact Mass436.39
IUPAC Name2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one
SMILESCCCCCC1(CCCCC)CCC2(CCC(CCCCC)(CCCCC)O2)C(=O)O1
InChIInChI=1S/C28H52O3/c1-5-9-13-17-26(18-14-10-6-2)21-23-28(25(29)30-26)24-22-27(31-28,19-15-11-7-3)20-16-12-8-4/h5-24H2,1-4H3
InChIKeyDHCCABMTDOYYCR-UHFFFAOYSA-N
XLogP8.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 58.67
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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Frequently Asked Questions

What is the IUPAC name of 2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one?
The IUPAC name of 2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one (CID 11575736) is 2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one.
What is the SMILES notation for 2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one?
The canonical SMILES for 2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one is CCCCCC1(CCCCC)CCC2(CCC(CCCCC)(CCCCC)O2)C(=O)O1.
What is the InChIKey of 2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one?
The InChIKey is DHCCABMTDOYYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O3/c1-5-9-13-17-26(18-14-10-6-2)21-23-28(25(29)30-26)24-22-27(31-28,19-15-11-7-3)20-16-12-8-4/h5-24H2,1-4H3.
What are the key properties of 2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one?
2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one has a molecular weight of 436.72 g/mol, XLogP of 8.67, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,8,8-tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one is sourced from PubChem (CID 11575736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).