2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid

C14H20O3 — CID 68540334

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid
SMILESCCC1(C(C(=O)O)C2CC3C=CC2C3)COC1
InChIInChI=1S/C14H20O3/c1-2-14(7-17-8-14)12(13(15)16)11-6-9-3-4-10(11)5-9/h3-4,9-12H,2,5-8H2,1H3,(H,15,16)
InChIKeyYQZBRSFZXLKEKA-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.33
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid

2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid (PubChem CID 68540334) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid
PubChem CID68540334
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid
SMILESCCC1(C(C(=O)O)C2CC3C=CC2C3)COC1
InChIInChI=1S/C14H20O3/c1-2-14(7-17-8-14)12(13(15)16)11-6-9-3-4-10(11)5-9/h3-4,9-12H,2,5-8H2,1H3,(H,15,16)
InChIKeyYQZBRSFZXLKEKA-UHFFFAOYSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 124525084
2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoic acid
CID 61499787
[[1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbutyl]-diethylsilyl]formic acid
CID 91087259
5-(difluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 22023885
5-(2-bicyclo[2.2.1]hept-5-enyl)hept-1-en-3-one
CID 147676790
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-ethylpentan-1-ol
CID 59039372
1-(2-bicyclo[2.2.1]hept-5-enyl)butan-1-amine
CID 18320482
2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-N-ethyl-N-methylacetamide
CID 114132337
3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanamide
CID 43777460
(2R,3S)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(sulfanylmethyl)propanoic acid
CID 153493874
(2S,3R)-2-amino-3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-2-(hydroxymethyl)propanoic acid
CID 142518829
(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione
CID 86584077

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid (CID 68540334) is 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid is CCC1(C(C(=O)O)C2CC3C=CC2C3)COC1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid?
The InChIKey is YQZBRSFZXLKEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-14(7-17-8-14)12(13(15)16)11-6-9-3-4-10(11)5-9/h3-4,9-12H,2,5-8H2,1H3,(H,15,16).
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid?
2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid has a molecular weight of 236.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid is sourced from PubChem (CID 68540334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).