tert-butyl 8-methyl-3-oxonon-7-enoate

C14H24O3 — CID 11957917

IUPACtert-butyl 8-methyl-3-oxonon-7-enoate
SMILESCC(C)=CCCCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-11(2)8-6-7-9-12(15)10-13(16)17-14(3,4)5/h8H,6-7,9-10H2,1-5H3
InChIKeyXRBBKAYMZAHGOC-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.42
Rot. Bonds6

About tert-butyl 8-methyl-3-oxonon-7-enoate

tert-butyl 8-methyl-3-oxonon-7-enoate (PubChem CID 11957917) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is tert-butyl 8-methyl-3-oxonon-7-enoate.

Molecular Properties

Compound Nametert-butyl 8-methyl-3-oxonon-7-enoate
PubChem CID11957917
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nametert-butyl 8-methyl-3-oxonon-7-enoate
SMILESCC(C)=CCCCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-11(2)8-6-7-9-12(15)10-13(16)17-14(3,4)5/h8H,6-7,9-10H2,1-5H3
InChIKeyXRBBKAYMZAHGOC-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one
CID 66552933
Pinnatolide
CID 14830725
6-Octenoic acid, 7-methyl-3-oxo-, ethyl ester
CID 10512165
6-Octenoic acid, 7-methyl-3-oxo-, methyl ester
CID 10910216
6-Heptenoic acid, 3-oxo-, 1,1-dimethylethyl ester
CID 10774338
Methyl 7-methyl-3-oxooct-7-enoate
CID 13346608
methyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 13995078
propan-2-yl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 21431682
Tert-butyl 3-oxooct-7-enoate
CID 10656175
Tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate
CID 11333870
6-Heptenoic acid, 6-methyl-3-oxo-, methyl ester
CID 11344245
ethyl (E)-4-propyloct-4-enoate
CID 13679027

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-3-oxonon-7-enoate?
The IUPAC name of tert-butyl 8-methyl-3-oxonon-7-enoate (CID 11957917) is tert-butyl 8-methyl-3-oxonon-7-enoate.
What is the SMILES notation for tert-butyl 8-methyl-3-oxonon-7-enoate?
The canonical SMILES for tert-butyl 8-methyl-3-oxonon-7-enoate is CC(C)=CCCCC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 8-methyl-3-oxonon-7-enoate?
The InChIKey is XRBBKAYMZAHGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-11(2)8-6-7-9-12(15)10-13(16)17-14(3,4)5/h8H,6-7,9-10H2,1-5H3.
What are the key properties of tert-butyl 8-methyl-3-oxonon-7-enoate?
tert-butyl 8-methyl-3-oxonon-7-enoate has a molecular weight of 240.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-3-oxonon-7-enoate is sourced from PubChem (CID 11957917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).