6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate

C18H32O5 — CID 90440743

IUPAC6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate
SMILESCCC(C)OCCCCCCOC(=O)/C=C/C(=O)C(C)(O)CC
InChIInChI=1S/C18H32O5/c1-5-15(3)22-13-9-7-8-10-14-23-17(20)12-11-16(19)18(4,21)6-2/h11-12,15,21H,5-10,13-14H2,1-4H3/b12-11+
InChIKeyZYDWSPQJQLMYFJ-VAWYXSNFSA-N
MW328.45 g/mol
LogP3.19
Rot. Bonds13

About 6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate

6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate (PubChem CID 90440743) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is 6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate.

Molecular Properties

Compound Name6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate
PubChem CID90440743
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate
SMILESCCC(C)OCCCCCCOC(=O)/C=C/C(=O)C(C)(O)CC
InChIInChI=1S/C18H32O5/c1-5-15(3)22-13-9-7-8-10-14-23-17(20)12-11-16(19)18(4,21)6-2/h11-12,15,21H,5-10,13-14H2,1-4H3/b12-11+
InChIKeyZYDWSPQJQLMYFJ-VAWYXSNFSA-N
XLogP3.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 5,5-dimethyl-4-oxohex-2-enoate
CID 76540398
4-O-(3,3-dimethylbutan-2-yl) 1-O-nonadecyl (E)-but-2-enedioate
CID 91698606
4-O-(3,3-dimethylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
CID 91698709
4-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl (E)-but-2-enedioate
CID 91698704
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
3-butan-2-yloxypropyl acetate
CID 134215719

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate?
The IUPAC name of 6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate (CID 90440743) is 6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate.
What is the SMILES notation for 6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate?
The canonical SMILES for 6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate is CCC(C)OCCCCCCOC(=O)/C=C/C(=O)C(C)(O)CC.
What is the InChIKey of 6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate?
The InChIKey is ZYDWSPQJQLMYFJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H32O5/c1-5-15(3)22-13-9-7-8-10-14-23-17(20)12-11-16(19)18(4,21)6-2/h11-12,15,21H,5-10,13-14H2,1-4H3/b12-11+.
What are the key properties of 6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate?
6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate has a molecular weight of 328.45 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate is sourced from PubChem (CID 90440743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).