tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate

C16H30O3 — CID 89223123

IUPACtert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate
SMILESC=C(OC)C(C)(C)CC(C)(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O3/c1-10-16(8,13(17)19-14(3,4)5)11-15(6,7)12(2)18-9/h2,10-11H2,1,3-9H3
InChIKeyNKYYULZHPKDCOY-UHFFFAOYSA-N
MW270.41 g/mol
LogP4.32
Rot. Bonds6

About tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate

tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate (PubChem CID 89223123) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate
PubChem CID89223123
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nametert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate
SMILESC=C(OC)C(C)(C)CC(C)(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O3/c1-10-16(8,13(17)19-14(3,4)5)11-15(6,7)12(2)18-9/h2,10-11H2,1,3-9H3
InChIKeyNKYYULZHPKDCOY-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
tert-butyl 2-(chloromethyl)-2-methylbutanoate
CID 158378960
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate
CID 130208588
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate
CID 59440671
2-[2-ethyl-2,4,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethylphosphonic acid
CID 23393491
4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684368
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060
1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 58112337
1-O-methyl 5-O-(trimethoxysilylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 20643559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate?
The IUPAC name of tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate (CID 89223123) is tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate.
What is the SMILES notation for tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate?
The canonical SMILES for tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate is C=C(OC)C(C)(C)CC(C)(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate?
The InChIKey is NKYYULZHPKDCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-10-16(8,13(17)19-14(3,4)5)11-15(6,7)12(2)18-9/h2,10-11H2,1,3-9H3.
What are the key properties of tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate?
tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate has a molecular weight of 270.41 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate is sourced from PubChem (CID 89223123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).