methyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate

C9H14O4 — CID 10559447

IUPACmethyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)C1CCCC12OCCO2
InChIInChI=1S/C9H14O4/c1-11-8(10)7-3-2-4-9(7)12-5-6-13-9/h7H,2-6H2,1H3
InChIKeyPYKRPRJLEJBNOC-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.70
Rot. Bonds1

About methyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate

methyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate (PubChem CID 10559447) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate
PubChem CID10559447
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate
SMILESCOC(=O)C1CCCC12OCCO2
InChIInChI=1S/C9H14O4/c1-11-8(10)7-3-2-4-9(7)12-5-6-13-9/h7H,2-6H2,1H3
InChIKeyPYKRPRJLEJBNOC-UHFFFAOYSA-N
XLogP0.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-Dioxaspiro[4.4]nonane-6-carboxylic acid
CID 13392615
1-{1,4-Dioxaspiro[4.4]nonan-6-yl}ethan-1-one
CID 10442114
methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate
CID 14915662
methyl (3aS,8aS)-spiro[4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxole-2,2'-cyclopentane]-1'-carboxylate
CID 14915664
Methyl 6,10-dioxaspiro[4.5]decane-4-carboxylate
CID 134986627
6-Fluoro-1,4-dioxaspiro[4.4]nonane-6-carboxylic acid
CID 45098640
Ethyl 1,4-dioxaspiro[4.4]nonane-6-carboxylate
CID 10536021
1,4-Dioxaspiro[4.4]nonane-6-carbaldehyde
CID 14526091
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate
CID 23369144
(2-Oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate
CID 58160477
2-(2-Propyl-1,3-dioxolan-2-yl)butanoic acid
CID 66776190
3-Methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid
CID 69301149

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of methyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate (CID 10559447) is methyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate.
What is the SMILES notation for methyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for methyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate is COC(=O)C1CCCC12OCCO2.
What is the InChIKey of methyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate?
The InChIKey is PYKRPRJLEJBNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-11-8(10)7-3-2-4-9(7)12-5-6-13-9/h7H,2-6H2,1H3.
What are the key properties of methyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate?
methyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dioxaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 10559447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).