1,4-dioxaspiro[4.6]undecane-6-carboxylic acid

C10H16O4 — CID 131629776

IUPAC1,4-dioxaspiro[4.6]undecane-6-carboxylic acid
SMILESO=C(O)C1CCCCCC12OCCO2
InChIInChI=1S/C10H16O4/c11-9(12)8-4-2-1-3-5-10(8)13-6-7-14-10/h8H,1-7H2,(H,11,12)
InChIKeyGRAIAPIPACXMBP-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.39
Rot. Bonds1

About 1,4-dioxaspiro[4.6]undecane-6-carboxylic acid

1,4-dioxaspiro[4.6]undecane-6-carboxylic acid (PubChem CID 131629776) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.6]undecane-6-carboxylic acid.

Molecular Properties

Compound Name1,4-dioxaspiro[4.6]undecane-6-carboxylic acid
PubChem CID131629776
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name1,4-dioxaspiro[4.6]undecane-6-carboxylic acid
SMILESO=C(O)C1CCCCCC12OCCO2
InChIInChI=1S/C10H16O4/c11-9(12)8-4-2-1-3-5-10(8)13-6-7-14-10/h8H,1-7H2,(H,11,12)
InChIKeyGRAIAPIPACXMBP-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

spiro[5.6]dodecane-12-carboxylic acid
CID 59513338
(6R)-6-bromo-1,4-dioxaspiro[4.7]dodecane
CID 98041196
(1R)-2,2-difluorocycloheptane-1-carboxylic acid
CID 97297799
(6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid
CID 138684443
trans-(1S,2S)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylic acid
CID 102532516
(2R)-spiro[2.5]octane-2-carboxylic acid
CID 10419388
8-methyl-1,4-dioxa-8-azaspiro[4.5]decane-6-carboxylic acid
CID 83819350
2-[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]acetic acid
CID 98041281
(2R,3R)-2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid
CID 11264350
2,2-diformylcyclohexane-1-carboxylic acid
CID 87124247
2-(1,4-dioxaspiro[4.5]decan-6-yl)-N,N-dimethylacetamide
CID 121001643
(1'R)-spiro[1,3-dioxolane-2,5'-bicyclo[4.2.0]octane]-1'-carboxylic acid
CID 134917059

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.6]undecane-6-carboxylic acid?
The IUPAC name of 1,4-dioxaspiro[4.6]undecane-6-carboxylic acid (CID 131629776) is 1,4-dioxaspiro[4.6]undecane-6-carboxylic acid.
What is the SMILES notation for 1,4-dioxaspiro[4.6]undecane-6-carboxylic acid?
The canonical SMILES for 1,4-dioxaspiro[4.6]undecane-6-carboxylic acid is O=C(O)C1CCCCCC12OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.6]undecane-6-carboxylic acid?
The InChIKey is GRAIAPIPACXMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c11-9(12)8-4-2-1-3-5-10(8)13-6-7-14-10/h8H,1-7H2,(H,11,12).
What are the key properties of 1,4-dioxaspiro[4.6]undecane-6-carboxylic acid?
1,4-dioxaspiro[4.6]undecane-6-carboxylic acid has a molecular weight of 200.23 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.6]undecane-6-carboxylic acid is sourced from PubChem (CID 131629776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).