ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate

C11H18O3 — CID 123606856

IUPACethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate
SMILESCCOC(=O)C=CC(C(C)C)[C@@H]1CO1
InChIInChI=1S/C11H18O3/c1-4-13-11(12)6-5-9(8(2)3)10-7-14-10/h5-6,8-10H,4,7H2,1-3H3/t9?,10-/m0/s1
InChIKeyIXLGKAVVLVJCFT-AXDSSHIGSA-N
MW198.26 g/mol
LogP1.78
Rot. Bonds5

About ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate

ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate (PubChem CID 123606856) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate
PubChem CID123606856
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate
SMILESCCOC(=O)C=CC(C(C)C)[C@@H]1CO1
InChIInChI=1S/C11H18O3/c1-4-13-11(12)6-5-9(8(2)3)10-7-14-10/h5-6,8-10H,4,7H2,1-3H3/t9?,10-/m0/s1
InChIKeyIXLGKAVVLVJCFT-AXDSSHIGSA-N
XLogP1.78
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.78
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

1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate
CID 6433943
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
ethyl 4-hydroxyhex-2-enoate
CID 568162
ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate
CID 102450905
ethyl 4-(cyclohexylamino)pent-2-enoate
CID 75145895
ethyl (E,4R)-4-(cyclohexylamino)pent-2-enoate
CID 46200258
ethyl (E)-4-(cyclohexylamino)pent-2-enoate
CID 131740586
ethyl (E)-4-bromohex-2-enoate
CID 15382776
ethyl 4-bromohex-2-enoate
CID 54551136
diethyl (Z)-but-2-enedioate;methyl 2-(oxiran-2-ylmethyl)prop-2-enoate
CID 174899415

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate?
The IUPAC name of ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate (CID 123606856) is ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate.
What is the SMILES notation for ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate?
The canonical SMILES for ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate is CCOC(=O)C=CC(C(C)C)[C@@H]1CO1.
What is the InChIKey of ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate?
The InChIKey is IXLGKAVVLVJCFT-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-13-11(12)6-5-9(8(2)3)10-7-14-10/h5-6,8-10H,4,7H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate?
ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate is sourced from PubChem (CID 123606856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).