2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid

C13H22O5 — CID 66039558

IUPAC2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1(O)CCC2(CC1)OCCO2
InChIInChI=1S/C13H22O5/c1-9(2)10(11(14)15)12(16)3-5-13(6-4-12)17-7-8-18-13/h9-10,16H,3-8H2,1-2H3,(H,14,15)
InChIKeyFDEHJRDGNVANQX-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.39
Rot. Bonds3

About 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid

2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid (PubChem CID 66039558) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid
PubChem CID66039558
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1(O)CCC2(CC1)OCCO2
InChIInChI=1S/C13H22O5/c1-9(2)10(11(14)15)12(16)3-5-13(6-4-12)17-7-8-18-13/h9-10,16H,3-8H2,1-2H3,(H,14,15)
InChIKeyFDEHJRDGNVANQX-UHFFFAOYSA-N
XLogP1.39
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (7R,8S)-8-hydroxy-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 11458870
Ethyl 2,2-difluoro-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 66038599
2,2-Difluoro-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)acetic acid
CID 66039794
2,2-Difluoro-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 164747238
2-[2-(4-Methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid
CID 135038624
2-Fluoro-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)acetic acid
CID 79366989
Ethyl 2-fluoro-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 79367386
cis--1,4-Dioxaspiro[4.5]decane-7-carboxylic acid, 8-hydroxy-8-(2-(methoxycarbonyl)ethyl)-, methyl ester
CID 567347
8-t-Butyl-1,4-dioxa-spiro[4.5]decane-6-carboxylic acid, ethyl ester
CID 567348
trans-1,9,12-Trioxadispiro[4.2.4.2]tetradecan-2-one, 6-carbomethoxy-
CID 567362
1,4-Dioxaspiro[4.5]decane-7-carboxylic acid, 8-hydroxy-, ethyl ester
CID 567364
Ethyl 1-propan-2-yl-2,7,10-trioxadispiro[2.2.46.23]dodecane-1-carboxylate
CID 100952467

Frequently Asked Questions

What is the IUPAC name of 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid (CID 66039558) is 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)C1(O)CCC2(CC1)OCCO2.
What is the InChIKey of 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid?
The InChIKey is FDEHJRDGNVANQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-9(2)10(11(14)15)12(16)3-5-13(6-4-12)17-7-8-18-13/h9-10,16H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid?
2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-3-methylbutanoic acid is sourced from PubChem (CID 66039558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).