2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid

C9H14O3 — CID 167313981

IUPAC2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid
SMILESCC1(CC(=O)O)CCC2OC21C
InChIInChI=1S/C9H14O3/c1-8(5-7(10)11)4-3-6-9(8,2)12-6/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeySWBFPXOOYHVZMW-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.42
Rot. Bonds2

About 2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid

2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid (PubChem CID 167313981) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid
PubChem CID167313981
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid
SMILESCC1(CC(=O)O)CCC2OC21C
InChIInChI=1S/C9H14O3/c1-8(5-7(10)11)4-3-6-9(8,2)12-6/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeySWBFPXOOYHVZMW-UHFFFAOYSA-N
XLogP1.42
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxy-1,2-dimethylcyclopentyl)acetic acid
CID 130647860
(1R,2R,5R)-2-ethenyl-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol
CID 11990949
2-[(1aR,2'S,2aS,6aS,7S,7aR)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid
CID 162895613
2-[(2R,3S,8R)-2-acetyl-4,4,8-trimethylspiro[2.5]octan-8-yl]acetic acid
CID 101145068
2-(2-methyloxiran-2-yl)acetic acid
CID 87261352
2-[1-(dimethylamino)-2-methylcyclohexyl]acetic acid
CID 64528940
2-(1-hydroxy-2,2,5-trimethylcyclopentyl)acetic acid
CID 83906993
2-[1-(1-aminoethyl)-4-ethylcyclohexyl]acetic acid
CID 66096041
2-[1-[(4-methylcyclohexyl)carbamoylamino]cyclobutyl]acetic acid
CID 79845568
2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 66969113
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid
CID 12842623

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid?
The IUPAC name of 2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid (CID 167313981) is 2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid.
What is the SMILES notation for 2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid?
The canonical SMILES for 2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid is CC1(CC(=O)O)CCC2OC21C.
What is the InChIKey of 2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid?
The InChIKey is SWBFPXOOYHVZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(5-7(10)11)4-3-6-9(8,2)12-6/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid?
2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid has a molecular weight of 170.21 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid is sourced from PubChem (CID 167313981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).