2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid

C11H18O4 — CID 130585344

IUPAC2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid
SMILESCC1CC2(CCO1)CCC(C)(C(=O)O)O2
InChIInChI=1S/C11H18O4/c1-8-7-11(5-6-14-8)4-3-10(2,15-11)9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyQCBCIHZYNBSKHZ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.58
Rot. Bonds1

About 2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid

2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid (PubChem CID 130585344) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid.

Molecular Properties

Compound Name2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid
PubChem CID130585344
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid
SMILESCC1CC2(CCO1)CCC(C)(C(=O)O)O2
InChIInChI=1S/C11H18O4/c1-8-7-11(5-6-14-8)4-3-10(2,15-11)9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyQCBCIHZYNBSKHZ-UHFFFAOYSA-N
XLogP1.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid?
The IUPAC name of 2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid (CID 130585344) is 2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid.
What is the SMILES notation for 2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid?
The canonical SMILES for 2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid is CC1CC2(CCO1)CCC(C)(C(=O)O)O2.
What is the InChIKey of 2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid?
The InChIKey is QCBCIHZYNBSKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-8-7-11(5-6-14-8)4-3-10(2,15-11)9(12)13/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid?
2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid is sourced from PubChem (CID 130585344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).