2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid

C12H18O3 — CID 172821375

IUPAC2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESC=CC1CCCCC1(CC1CO1)C(=O)O
InChIInChI=1S/C12H18O3/c1-2-9-5-3-4-6-12(9,11(13)14)7-10-8-15-10/h2,9-10H,1,3-8H2,(H,13,14)
InChIKeyUGTCYDCODKFRST-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.22
Rot. Bonds4

About 2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid

2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 172821375) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID172821375
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESC=CC1CCCCC1(CC1CO1)C(=O)O
InChIInChI=1S/C12H18O3/c1-2-9-5-3-4-6-12(9,11(13)14)7-10-8-15-10/h2,9-10H,1,3-8H2,(H,13,14)
InChIKeyUGTCYDCODKFRST-UHFFFAOYSA-N
XLogP2.22
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid (CID 172821375) is 2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid is C=CC1CCCCC1(CC1CO1)C(=O)O.
What is the InChIKey of 2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is UGTCYDCODKFRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-9-5-3-4-6-12(9,11(13)14)7-10-8-15-10/h2,9-10H,1,3-8H2,(H,13,14).
What are the key properties of 2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid?
2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172821375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).