4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid

C17H28O4 — CID 11055555

IUPAC4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid
SMILESCC1=C(CCCC(=O)O)C(C)(C)C2(CC1)COC(C)(C)O2
InChIInChI=1S/C17H28O4/c1-12-9-10-17(11-20-16(4,5)21-17)15(2,3)13(12)7-6-8-14(18)19/h6-11H2,1-5H3,(H,18,19)
InChIKeyGYVGVOWQZQSEAL-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.90
Rot. Bonds4

About 4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid

4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid (PubChem CID 11055555) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid
PubChem CID11055555
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid
SMILESCC1=C(CCCC(=O)O)C(C)(C)C2(CC1)COC(C)(C)O2
InChIInChI=1S/C17H28O4/c1-12-9-10-17(11-20-16(4,5)21-17)15(2,3)13(12)7-6-8-14(18)19/h6-11H2,1-5H3,(H,18,19)
InChIKeyGYVGVOWQZQSEAL-UHFFFAOYSA-N
XLogP3.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid?
The IUPAC name of 4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid (CID 11055555) is 4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid.
What is the SMILES notation for 4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid?
The canonical SMILES for 4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid is CC1=C(CCCC(=O)O)C(C)(C)C2(CC1)COC(C)(C)O2.
What is the InChIKey of 4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid?
The InChIKey is GYVGVOWQZQSEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-12-9-10-17(11-20-16(4,5)21-17)15(2,3)13(12)7-6-8-14(18)19/h6-11H2,1-5H3,(H,18,19).
What are the key properties of 4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid?
4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid has a molecular weight of 296.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl)butanoic acid is sourced from PubChem (CID 11055555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).