methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate

C18H32O4 — CID 163156864

IUPACmethyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate
SMILESCCCCC(C)CC1(CC)OC1C(O)(C=CC(=O)OC)CC
InChIInChI=1S/C18H32O4/c1-6-9-10-14(4)13-18(8-3)16(22-18)17(20,7-2)12-11-15(19)21-5/h11-12,14,16,20H,6-10,13H2,1-5H3
InChIKeyPLLYGCLYNLCSNR-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.62
Rot. Bonds10

About methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate

methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate (PubChem CID 163156864) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate.

Molecular Properties

Compound Namemethyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate
PubChem CID163156864
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namemethyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate
SMILESCCCCC(C)CC1(CC)OC1C(O)(C=CC(=O)OC)CC
InChIInChI=1S/C18H32O4/c1-6-9-10-14(4)13-18(8-3)16(22-18)17(20,7-2)12-11-15(19)21-5/h11-12,14,16,20H,6-10,13H2,1-5H3
InChIKeyPLLYGCLYNLCSNR-UHFFFAOYSA-N
XLogP3.62
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate?
The IUPAC name of methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate (CID 163156864) is methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate.
What is the SMILES notation for methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate?
The canonical SMILES for methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate is CCCCC(C)CC1(CC)OC1C(O)(C=CC(=O)OC)CC.
What is the InChIKey of methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate?
The InChIKey is PLLYGCLYNLCSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-9-10-14(4)13-18(8-3)16(22-18)17(20,7-2)12-11-15(19)21-5/h11-12,14,16,20H,6-10,13H2,1-5H3.
What are the key properties of methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate?
methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate has a molecular weight of 312.45 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-ethyl-3-(2-methylhexyl)oxiran-2-yl]-4-hydroxyhex-2-enoate is sourced from PubChem (CID 163156864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).