tert-butyl octa-2,3-dienoate

C12H20O2 — CID 175665131

IUPACtert-butyl octa-2,3-dienoate
SMILESCCCCC=C=CC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h8,10H,5-7H2,1-4H3
InChIKeyKTHUYSQQFOXASC-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl octa-2,3-dienoate

tert-butyl octa-2,3-dienoate (PubChem CID 175665131) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is tert-butyl octa-2,3-dienoate.

Molecular Properties

Compound Nametert-butyl octa-2,3-dienoate
PubChem CID175665131
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nametert-butyl octa-2,3-dienoate
SMILESCCCCC=C=CC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h8,10H,5-7H2,1-4H3
InChIKeyKTHUYSQQFOXASC-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Nona-2,3-dienoic acid, ethyl ester
CID 533672
2,3-Butadienoic acid, 1,1-dimethylethyl ester
CID 11309556
Ethyl octa-2,3-dienoate
CID 15202653
2-Methylbut-3-en-2-yl 2,2-dimethylpropanoate
CID 58962109
Tert-butyl penta-2,3-dienoate
CID 102131924
Tert-butyl hepta-2,3-dienoate
CID 14974452
Tert-butyl deca-2,3-dienoate
CID 25141088
Tert-butyl 2-methylocta-2,3-dienoate
CID 49844203
Tert-butyl hepta-2,3,6-trienoate
CID 101770137
Tert-butyl 2-methylhepta-2,3,6-trienoate
CID 101770138
Tert-butyl trideca-2,3-dienoate
CID 101770139
3,4-Dimethylpent-1-en-3-yl prop-2-enoate
CID 134867301

Frequently Asked Questions

What is the IUPAC name of tert-butyl octa-2,3-dienoate?
The IUPAC name of tert-butyl octa-2,3-dienoate (CID 175665131) is tert-butyl octa-2,3-dienoate.
What is the SMILES notation for tert-butyl octa-2,3-dienoate?
The canonical SMILES for tert-butyl octa-2,3-dienoate is CCCCC=C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl octa-2,3-dienoate?
The InChIKey is KTHUYSQQFOXASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h8,10H,5-7H2,1-4H3.
What are the key properties of tert-butyl octa-2,3-dienoate?
tert-butyl octa-2,3-dienoate has a molecular weight of 196.29 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl octa-2,3-dienoate is sourced from PubChem (CID 175665131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).