tert-butyl (E)-9-methyl-8-oxodec-6-enoate

C15H26O3 — CID 157137993

IUPACtert-butyl (E)-9-methyl-8-oxodec-6-enoate
SMILESCC(C)C(=O)/C=C/CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O3/c1-12(2)13(16)10-8-6-7-9-11-14(17)18-15(3,4)5/h8,10,12H,6-7,9,11H2,1-5H3/b10-8+
InChIKeyZJRNLFLLVRJGMC-CSKARUKUSA-N
MW254.37 g/mol
LogP3.67
Rot. Bonds7

About tert-butyl (E)-9-methyl-8-oxodec-6-enoate

tert-butyl (E)-9-methyl-8-oxodec-6-enoate (PubChem CID 157137993) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl (E)-9-methyl-8-oxodec-6-enoate.

Molecular Properties

Compound Nametert-butyl (E)-9-methyl-8-oxodec-6-enoate
PubChem CID157137993
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nametert-butyl (E)-9-methyl-8-oxodec-6-enoate
SMILESCC(C)C(=O)/C=C/CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O3/c1-12(2)13(16)10-8-6-7-9-11-14(17)18-15(3,4)5/h8,10,12H,6-7,9,11H2,1-5H3/b10-8+
InChIKeyZJRNLFLLVRJGMC-CSKARUKUSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-9-methyl-8-oxodec-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (Z)-8-methylnon-6-enoate
CID 133055756
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl (6E)-nona-6,8-dienoate
CID 10081858
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
ditert-butyl pentanedioate
CID 3016405
tert-butyl (6R)-6-methyl-9-oxononanoate
CID 10490374
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700
2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
CID 87881240
tert-butyl dodeca-7,10,11-trienoate
CID 175392828
tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 58517092
tert-butyl (5Z)-nona-5,8-dienoate
CID 130346489
tert-butyl 11-propan-2-ylsulfanylundecanoate
CID 164916233

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-9-methyl-8-oxodec-6-enoate?
The IUPAC name of tert-butyl (E)-9-methyl-8-oxodec-6-enoate (CID 157137993) is tert-butyl (E)-9-methyl-8-oxodec-6-enoate.
What is the SMILES notation for tert-butyl (E)-9-methyl-8-oxodec-6-enoate?
The canonical SMILES for tert-butyl (E)-9-methyl-8-oxodec-6-enoate is CC(C)C(=O)/C=C/CCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-9-methyl-8-oxodec-6-enoate?
The InChIKey is ZJRNLFLLVRJGMC-CSKARUKUSA-N. The full InChI is InChI=1S/C15H26O3/c1-12(2)13(16)10-8-6-7-9-11-14(17)18-15(3,4)5/h8,10,12H,6-7,9,11H2,1-5H3/b10-8+.
What are the key properties of tert-butyl (E)-9-methyl-8-oxodec-6-enoate?
tert-butyl (E)-9-methyl-8-oxodec-6-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-9-methyl-8-oxodec-6-enoate is sourced from PubChem (CID 157137993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).