2-(6,6-dimethyloxan-2-yl)acetic acid

C9H16O3 — CID 126971454

IUPAC2-(6,6-dimethyloxan-2-yl)acetic acid
SMILESCC1(C)CCCC(CC(=O)O)O1
InChIInChI=1S/C9H16O3/c1-9(2)5-3-4-7(12-9)6-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyABAWSZAUGYRCFD-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.81
Rot. Bonds2

About 2-(6,6-dimethyloxan-2-yl)acetic acid

2-(6,6-dimethyloxan-2-yl)acetic acid (PubChem CID 126971454) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-(6,6-dimethyloxan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6,6-dimethyloxan-2-yl)acetic acid
PubChem CID126971454
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-(6,6-dimethyloxan-2-yl)acetic acid
SMILESCC1(C)CCCC(CC(=O)O)O1
InChIInChI=1S/C9H16O3/c1-9(2)5-3-4-7(12-9)6-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyABAWSZAUGYRCFD-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1-Hydroxy-cyclohexyl)-acetic acid ethyl ester
CID 219250
(2R)-2-((2R,5S)-5-((2S)-2-Hydroxybutyl)oxolan-2-YL)propanoic acid
CID 11053074
(2R,4S)-5-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-2-ethyl-4-methylpentanoic acid
CID 46886695
plakoritide Q
CID 11508713
(4R,5R)-4-hydroxy-5-tetradecyloxan-2-one
CID 44401894
2-[(3S,4S,6R)-4,6-diethyl-6-pentyldioxan-3-yl]acetic acid
CID 127043578
2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid
CID 10264495
(4R,6R)-6-hexadecyl-4-hydroxy-4,6-dimethyl-tetrahydropyran-2-one
CID 49831545
Nonactic acid
CID 12313435
(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoic acid
CID 10889304
(3S,4S,6R)-3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one
CID 11013671
3-Hydroxy-2-methyloctanoic acid
CID 12561826

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyloxan-2-yl)acetic acid?
The IUPAC name of 2-(6,6-dimethyloxan-2-yl)acetic acid (CID 126971454) is 2-(6,6-dimethyloxan-2-yl)acetic acid.
What is the SMILES notation for 2-(6,6-dimethyloxan-2-yl)acetic acid?
The canonical SMILES for 2-(6,6-dimethyloxan-2-yl)acetic acid is CC1(C)CCCC(CC(=O)O)O1.
What is the InChIKey of 2-(6,6-dimethyloxan-2-yl)acetic acid?
The InChIKey is ABAWSZAUGYRCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2)5-3-4-7(12-9)6-8(10)11/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-(6,6-dimethyloxan-2-yl)acetic acid?
2-(6,6-dimethyloxan-2-yl)acetic acid has a molecular weight of 172.22 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyloxan-2-yl)acetic acid is sourced from PubChem (CID 126971454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).