6-(oxiran-2-yl)hex-2-enoic acid

C8H12O3 — CID 173009974

IUPAC6-(oxiran-2-yl)hex-2-enoic acid
SMILESO=C(O)C=CCCCC1CO1
InChIInChI=1S/C8H12O3/c9-8(10)5-3-1-2-4-7-6-11-7/h3,5,7H,1-2,4,6H2,(H,9,10)
InChIKeyGRZMEMRVYHIJNT-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.20
Rot. Bonds5

About 6-(oxiran-2-yl)hex-2-enoic acid

6-(oxiran-2-yl)hex-2-enoic acid (PubChem CID 173009974) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 6-(oxiran-2-yl)hex-2-enoic acid.

Molecular Properties

Compound Name6-(oxiran-2-yl)hex-2-enoic acid
PubChem CID173009974
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name6-(oxiran-2-yl)hex-2-enoic acid
SMILESO=C(O)C=CCCCC1CO1
InChIInChI=1S/C8H12O3/c9-8(10)5-3-1-2-4-7-6-11-7/h3,5,7H,1-2,4,6H2,(H,9,10)
InChIKeyGRZMEMRVYHIJNT-UHFFFAOYSA-N
XLogP1.20
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropylpent-2-enoic acid
CID 150153050
5-[(2S)-oxiran-2-yl]pentanoic acid
CID 124512995
(2S)-2-(5-methylhex-4-enyl)oxirane
CID 102089561
cyclopentane;(E)-hept-2-enoic acid
CID 66887361
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane
CID 174419582
(E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid
CID 87113705
(E)-10-hydroxydec-2-enoic acid
CID 5312738
CID 158204021
CID 158204021
(Z)-oct-2-enoic acid
CID 5282713
13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
CID 87776221
2-octadec-9-enyloxirane;phosphoric acid
CID 173288867
2-nonadec-10-enyloxirane
CID 54194145

Frequently Asked Questions

What is the IUPAC name of 6-(oxiran-2-yl)hex-2-enoic acid?
The IUPAC name of 6-(oxiran-2-yl)hex-2-enoic acid (CID 173009974) is 6-(oxiran-2-yl)hex-2-enoic acid.
What is the SMILES notation for 6-(oxiran-2-yl)hex-2-enoic acid?
The canonical SMILES for 6-(oxiran-2-yl)hex-2-enoic acid is O=C(O)C=CCCCC1CO1.
What is the InChIKey of 6-(oxiran-2-yl)hex-2-enoic acid?
The InChIKey is GRZMEMRVYHIJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c9-8(10)5-3-1-2-4-7-6-11-7/h3,5,7H,1-2,4,6H2,(H,9,10).
What are the key properties of 6-(oxiran-2-yl)hex-2-enoic acid?
6-(oxiran-2-yl)hex-2-enoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxiran-2-yl)hex-2-enoic acid is sourced from PubChem (CID 173009974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).