3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid

C9H14O4 — CID 69301149

IUPAC3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid
SMILESCC1COC2(CCCC2C(=O)O)O1
InChIInChI=1S/C9H14O4/c1-6-5-12-9(13-6)4-2-3-7(9)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyFDDAATFNAQZXCZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.00
Rot. Bonds1

About 3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid

3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid (PubChem CID 69301149) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid
PubChem CID69301149
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid
SMILESCC1COC2(CCCC2C(=O)O)O1
InChIInChI=1S/C9H14O4/c1-6-5-12-9(13-6)4-2-3-7(9)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyFDDAATFNAQZXCZ-UHFFFAOYSA-N
XLogP1.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dioxaspiro[4.4]nonane-6-carboxylic acid
CID 13392615
methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate
CID 14915662
6-Fluoro-1,4-dioxaspiro[4.4]nonane-6-carboxylic acid
CID 45098640
Ethyl 1,4-dioxaspiro[4.4]nonane-6-carboxylate
CID 10536021
Methyl 1,4-dioxaspiro[4.4]nonane-6-carboxylate
CID 10559447
2-(2-Propan-2-yl-1,3-dioxolan-2-yl)acetic acid
CID 13085717
2-[2-(2-Methylpropyl)-1,3-dioxolan-2-yl]acetic acid
CID 20766234
2-Ethoxycyclopentane-1-carboxylic acid
CID 23229303
2-(2-Propyl-1,3-dioxolan-2-yl)butanoic acid
CID 66776190
2-(2-Ethyl-1,3-dioxolan-2-yl)propanoic acid
CID 66776255
2-(2-Ethyl-1,3-dioxolan-2-yl)butanoic acid
CID 66776630
ethyl (3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhexanoate
CID 67265967

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid?
The IUPAC name of 3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid (CID 69301149) is 3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid.
What is the SMILES notation for 3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid?
The canonical SMILES for 3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid is CC1COC2(CCCC2C(=O)O)O1.
What is the InChIKey of 3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid?
The InChIKey is FDDAATFNAQZXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6-5-12-9(13-6)4-2-3-7(9)8(10)11/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid?
3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylic acid is sourced from PubChem (CID 69301149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).