tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate

C15H22O2 — CID 142695842

IUPACtert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESC=CC(C)=CC=CC(C)=CC(=O)OC(C)(C)C
InChIInChI=1S/C15H22O2/c1-7-12(2)9-8-10-13(3)11-14(16)17-15(4,5)6/h7-11H,1H2,2-6H3
InChIKeyJKOQYOAPRHDHLH-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate

tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 142695842) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nametert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID142695842
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Nametert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESC=CC(C)=CC=CC(C)=CC(=O)OC(C)(C)C
InChIInChI=1S/C15H22O2/c1-7-12(2)9-8-10-13(3)11-14(16)17-15(4,5)6/h7-11H,1H2,2-6H3
InChIKeyJKOQYOAPRHDHLH-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl prop-2-enoate
CID 158231977
3,7-dimethylnona-1,3,5,7-tetraene
CID 54076671
tert-butyl prop-2-enoate;methanol
CID 174833528
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 73310521
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
tert-butyl prop-2-enoate;methyl prop-2-enoate
CID 174394001

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate (CID 142695842) is tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate is C=CC(C)=CC=CC(C)=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is JKOQYOAPRHDHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-7-12(2)9-8-10-13(3)11-14(16)17-15(4,5)6/h7-11H,1H2,2-6H3.
What are the key properties of tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate?
tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 234.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 142695842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).