ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate

C17H32O5 — CID 88983185

IUPACethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate
SMILESCCCCOC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)C(=O)OCC
InChIInChI=1S/C17H32O5/c1-7-9-10-21-11-12(3)14(18)13(4)15(19)17(5,6)16(20)22-8-2/h12-14,18H,7-11H2,1-6H3/t12-,13+,14-/m0/s1
InChIKeyHEAFLVDNYNLRCW-MJBXVCDLSA-N
MW316.44 g/mol
LogP2.59
Rot. Bonds11

About ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate

ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate (PubChem CID 88983185) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate
PubChem CID88983185
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nameethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate
SMILESCCCCOC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)C(=O)OCC
InChIInChI=1S/C17H32O5/c1-7-9-10-21-11-12(3)14(18)13(4)15(19)17(5,6)16(20)22-8-2/h12-14,18H,7-11H2,1-6H3/t12-,13+,14-/m0/s1
InChIKeyHEAFLVDNYNLRCW-MJBXVCDLSA-N
XLogP2.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
CID 102242841
ethyl 3-(2-butoxyethoxy)-2-methylpropanoate
CID 115002806
ethyl 4-methoxy-2,2-dimethyl-3-oxopentanoate
CID 79616726
ethyl 2,2-dimethyl-3-oxooctanoate
CID 175381300
ethyl (2R,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 11278132
(2S)-1-butoxypropan-2-ol
CID 54289557
1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate
CID 91699198
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019
1-butoxypropan-2-ol;propanoic acid
CID 87504807
diethyl 2-(2-butoxyethyl)-2-propylpropanedioate
CID 103972819
5-butoxy-2-tert-butyl-4-hydroxypentanoic acid
CID 107263672

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate?
The IUPAC name of ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate (CID 88983185) is ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate.
What is the SMILES notation for ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate?
The canonical SMILES for ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate is CCCCOC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate?
The InChIKey is HEAFLVDNYNLRCW-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H32O5/c1-7-9-10-21-11-12(3)14(18)13(4)15(19)17(5,6)16(20)22-8-2/h12-14,18H,7-11H2,1-6H3/t12-,13+,14-/m0/s1.
What are the key properties of ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate?
ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate has a molecular weight of 316.44 g/mol, XLogP of 2.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,6S)-7-butoxy-5-hydroxy-2,2,4,6-tetramethyl-3-oxoheptanoate is sourced from PubChem (CID 88983185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).