2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid

C12H20O3 — CID 18392869

IUPAC2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid
SMILESCCCCC[C@]12OC1CCC2CC(=O)O
InChIInChI=1S/C12H20O3/c1-2-3-4-7-12-9(8-11(13)14)5-6-10(12)15-12/h9-10H,2-8H2,1H3,(H,13,14)/t9?,10?,12-/m1/s1
InChIKeyAVADVQBEUUOBCM-RTYFJBAXSA-N
MW212.29 g/mol
LogP2.59
Rot. Bonds6

About 2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid

2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid (PubChem CID 18392869) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid
PubChem CID18392869
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid
SMILESCCCCC[C@]12OC1CCC2CC(=O)O
InChIInChI=1S/C12H20O3/c1-2-3-4-7-12-9(8-11(13)14)5-6-10(12)15-12/h9-10H,2-8H2,1H3,(H,13,14)/t9?,10?,12-/m1/s1
InChIKeyAVADVQBEUUOBCM-RTYFJBAXSA-N
XLogP2.59
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394706
2-(3-hydroxy-3-pentylcyclohexyl)acetic acid
CID 70610596
2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394082
2-(3,3-dimethyl-1-pentylpiperidin-4-yl)acetic acid
CID 117024642
2-(5-decyloxolan-2-yl)acetic acid
CID 14377096
2-[(1R,2R)-2-hexylcyclopropyl]acetic acid
CID 91607184
1,2-dimethyl-2-pentylcyclopentane-1-carboxylic acid
CID 175391095
1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 19089413
acetic acid;2-(2-octylcyclopropyl)acetic acid
CID 67849608
2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid
CID 57080968
4,4-dihexylcyclohexane-1-carboxylic acid
CID 142634765
2-[(1R)-2,2-dichlorocyclopropyl]acetic acid
CID 99811196

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid?
The IUPAC name of 2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid (CID 18392869) is 2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid?
The canonical SMILES for 2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid is CCCCC[C@]12OC1CCC2CC(=O)O.
What is the InChIKey of 2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid?
The InChIKey is AVADVQBEUUOBCM-RTYFJBAXSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-7-12-9(8-11(13)14)5-6-10(12)15-12/h9-10H,2-8H2,1H3,(H,13,14)/t9?,10?,12-/m1/s1.
What are the key properties of 2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid?
2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid has a molecular weight of 212.29 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl]acetic acid is sourced from PubChem (CID 18392869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).