3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid

C12H20O3 — CID 106454928

IUPAC3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCCCOCCC1(C(=O)O)CC2CC2C1
InChIInChI=1S/C12H20O3/c1-2-4-15-5-3-12(11(13)14)7-9-6-10(9)8-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyUNHKUBCAWDIXIH-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.30
Rot. Bonds6

About 3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid

3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 106454928) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID106454928
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCCCOCCC1(C(=O)O)CC2CC2C1
InChIInChI=1S/C12H20O3/c1-2-4-15-5-3-12(11(13)14)7-9-6-10(9)8-12/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyUNHKUBCAWDIXIH-UHFFFAOYSA-N
XLogP2.30
TPSA46.53 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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid
CID 113427264
1-[1-(2-propoxyethyl)cyclopropyl]ethanone
CID 106797086
(1S,5R)-3-(2-methylpropyl)bicyclo[3.1.0]hexane-3-carboxylic acid
CID 58720022
1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 65390385
2-(2-propoxyethyl)pyrrolidine-2-carboxylic acid
CID 106454936
4-ethyl-1-[2-(3-methoxypropoxy)ethyl]cyclohexane-1-carboxylic acid
CID 103184874
1-[5-[2-(1-carboxycyclopropyl)ethoxy]pentyl]cyclopropane-1-carboxylic acid
CID 155771087
1-[2-(3-methoxypropoxy)ethyl]-3-methylcyclohexane-1-carboxylic acid
CID 103184870
1-[2-(3-methylbutoxy)ethyl]cyclopentane-1-carboxylic acid
CID 62739552
4-(2-ethoxyethyl)-1-hydroxypiperidine-4-carboxylic acid
CID 170591669
1-[2-(3-methoxypropoxy)ethyl]cyclopentane-1-carboxylic acid
CID 103181465
1-[2-[2-(dimethylamino)ethoxy]ethyl]cyclobutane-1-carboxylic acid
CID 123411679

Frequently Asked Questions

What is the IUPAC name of 3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid (CID 106454928) is 3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid is CCCOCCC1(C(=O)O)CC2CC2C1.
What is the InChIKey of 3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is UNHKUBCAWDIXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-4-15-5-3-12(11(13)14)7-9-6-10(9)8-12/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid?
3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 212.29 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propoxyethyl)bicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 106454928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).