3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid

C13H22O4 — CID 81009039

IUPAC3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid
SMILESCC(CC1CCOC2(CCOCC2)C1)C(=O)O
InChIInChI=1S/C13H22O4/c1-10(12(14)15)8-11-2-5-17-13(9-11)3-6-16-7-4-13/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyMHNJAMBBGVLUFH-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.07
Rot. Bonds3

About 3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid

3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid (PubChem CID 81009039) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid
PubChem CID81009039
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid
SMILESCC(CC1CCOC2(CCOCC2)C1)C(=O)O
InChIInChI=1S/C13H22O4/c1-10(12(14)15)8-11-2-5-17-13(9-11)3-6-16-7-4-13/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyMHNJAMBBGVLUFH-UHFFFAOYSA-N
XLogP2.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 79899396
4-(3-chloro-2-methylpropyl)-1,9-dioxaspiro[5.5]undecane
CID 79923043
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-ethyl-2-methylpropan-1-amine
CID 79923262
(2R)-2-amino-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 106702805
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)butan-2-one
CID 79894570
3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid
CID 79906037
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-hydroxypentan-1-one
CID 103453831
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-formamidoacetic acid
CID 79905611
dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate
CID 103972495
2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-4-methylpentanoic acid
CID 79894126
2-methyl-3-(6-oxaspiro[4.5]decan-9-yl)propan-1-amine
CID 79924373
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylpropan-1-amine
CID 79924224

Frequently Asked Questions

What is the IUPAC name of 3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid (CID 81009039) is 3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid is CC(CC1CCOC2(CCOCC2)C1)C(=O)O.
What is the InChIKey of 3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid?
The InChIKey is MHNJAMBBGVLUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-10(12(14)15)8-11-2-5-17-13(9-11)3-6-16-7-4-13/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of 3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid?
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 81009039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).