(E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate

C8H11O3- — CID 22723709

IUPAC(E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate
SMILESC/C(=C\CCC1CO1)C(=O)[O-]
InChIInChI=1S/C8H12O3/c1-6(8(9)10)3-2-4-7-5-11-7/h3,7H,2,4-5H2,1H3,(H,9,10)/p-1/b6-3+
InChIKeySCMHFTWQBOBRDK-ZZXKWVIFSA-M
MW155.17 g/mol
LogP-0.14
Rot. Bonds4

About (E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate

(E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate (PubChem CID 22723709) has the molecular formula C8H11O3- and a molecular weight of 155.17 g/mol. Its IUPAC name is (E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate.

Molecular Properties

Compound Name(E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate
PubChem CID22723709
Molecular FormulaC8H11O3-
Molecular Weight155.17 g/mol
Exact Mass155.07
IUPAC Name(E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate
SMILESC/C(=C\CCC1CO1)C(=O)[O-]
InChIInChI=1S/C8H12O3/c1-6(8(9)10)3-2-4-7-5-11-7/h3,7H,2,4-5H2,1H3,(H,9,10)/p-1/b6-3+
InChIKeySCMHFTWQBOBRDK-ZZXKWVIFSA-M
XLogP-0.14
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methyloxiran-2-yl)methyl 2-methyl-5-(oxiran-2-yl)pent-2-enoate
CID 91086241
(E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid
CID 87113705
(2S)-2-(5-methylhex-4-enyl)oxirane
CID 102089561
(E)-2-methylpent-2-enoate
CID 7006461
(2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate
CID 22792936
2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid
CID 173084120
(E)-5-(diethylamino)-2-methylpent-2-enoate
CID 23330271
potassium (E)-2-methyl-6-sulfohex-2-enoate
CID 87119545
ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175380633
1-(oxiran-2-yl)propan-2-one
CID 15110788
5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate
CID 174230057
(1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol
CID 143107632

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate?
The IUPAC name of (E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate (CID 22723709) is (E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate.
What is the SMILES notation for (E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate?
The canonical SMILES for (E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate is C/C(=C\CCC1CO1)C(=O)[O-].
What is the InChIKey of (E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate?
The InChIKey is SCMHFTWQBOBRDK-ZZXKWVIFSA-M. The full InChI is InChI=1S/C8H12O3/c1-6(8(9)10)3-2-4-7-5-11-7/h3,7H,2,4-5H2,1H3,(H,9,10)/p-1/b6-3+.
What are the key properties of (E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate?
(E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate has a molecular weight of 155.17 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate is sourced from PubChem (CID 22723709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).