oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate

C10H14Cl2O4 — CID 57318194

IUPACoxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate
SMILESCC(=CC(Cl)C(O)CCl)C(=O)OCC1CO1
InChIInChI=1S/C10H14Cl2O4/c1-6(2-8(12)9(13)3-11)10(14)16-5-7-4-15-7/h2,7-9,13H,3-5H2,1H3
InChIKeyFMCQEILGGTWDPB-UHFFFAOYSA-N
MW269.12 g/mol
LogP1.08
Rot. Bonds6

About oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate

oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate (PubChem CID 57318194) has the molecular formula C10H14Cl2O4 and a molecular weight of 269.12 g/mol. Its IUPAC name is oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate
PubChem CID57318194
Molecular FormulaC10H14Cl2O4
Molecular Weight269.12 g/mol
Exact Mass268.03
IUPAC Nameoxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate
SMILESCC(=CC(Cl)C(O)CCl)C(=O)OCC1CO1
InChIInChI=1S/C10H14Cl2O4/c1-6(2-8(12)9(13)3-11)10(14)16-5-7-4-15-7/h2,7-9,13H,3-5H2,1H3
InChIKeyFMCQEILGGTWDPB-UHFFFAOYSA-N
XLogP1.08
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

Xylogiblactone A
CID 139585586
ethyl (E,4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate
CID 89758184
(2R)-2-[(1S,2S,3S)-3-chloro-1,2-dihydroxybutyl]-4-methyl-2H-furan-5-one
CID 139042198
6-Chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57079578
2-Chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate
CID 91117637
3-Hydroxypropyl 6-chloro-5-hydroxy-2-methylhex-2-enoate
CID 91373146
ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate
CID 123344027
6-Chloro-5-hydroxy-2-methylhex-2-enoic acid;(3-chloro-2-hydroxypropyl) 2-methylprop-2-enoate
CID 161720477
(3-Acetyloxy-2-hydroxypropyl) 2-methylprop-2-enoate;6-chloro-5-hydroxy-2-methylhex-2-enoic acid
CID 175833182
2-(3-chloro-1,2-dihydroxybutyl)-4-methyl-2H-furan-5-one
CID 163065735

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate?
The IUPAC name of oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate (CID 57318194) is oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate.
What is the SMILES notation for oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate?
The canonical SMILES for oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate is CC(=CC(Cl)C(O)CCl)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate?
The InChIKey is FMCQEILGGTWDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2O4/c1-6(2-8(12)9(13)3-11)10(14)16-5-7-4-15-7/h2,7-9,13H,3-5H2,1H3.
What are the key properties of oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate?
oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate has a molecular weight of 269.12 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate is sourced from PubChem (CID 57318194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).