tert-butyl 2-ethenyloctanoate

C14H26O2 — CID 134890029

IUPACtert-butyl 2-ethenyloctanoate
SMILESC=CC(CCCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-8-9-10-11-12(7-2)13(15)16-14(3,4)5/h7,12H,2,6,8-11H2,1,3-5H3
InChIKeyZSAOJIWMCJQNSO-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds7

About tert-butyl 2-ethenyloctanoate

tert-butyl 2-ethenyloctanoate (PubChem CID 134890029) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is tert-butyl 2-ethenyloctanoate.

Molecular Properties

Compound Nametert-butyl 2-ethenyloctanoate
PubChem CID134890029
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nametert-butyl 2-ethenyloctanoate
SMILESC=CC(CCCCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-8-9-10-11-12(7-2)13(15)16-14(3,4)5/h7,12H,2,6,8-11H2,1,3-5H3
InChIKeyZSAOJIWMCJQNSO-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isobutyl 10-undecenoate
CID 79457
Tert-butyl undec-10-enoate
CID 545318
2-Amyl 3-butenoic acid
CID 5282666
Isopentyl undec-10-enoate
CID 82455
(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
CID 102462794
10-Undecenoic acid, 2-methylbutyl ester
CID 106990
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
Ethyl 2-allylhexadecanoate
CID 14785825
2-Ethenylnonanoic acid
CID 15013220
2-Methylundec-10-enoic acid
CID 17824902
2-Methyldec-9-enoic acid
CID 17825207
Hexyl oxolone
CID 21977469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethenyloctanoate?
The IUPAC name of tert-butyl 2-ethenyloctanoate (CID 134890029) is tert-butyl 2-ethenyloctanoate.
What is the SMILES notation for tert-butyl 2-ethenyloctanoate?
The canonical SMILES for tert-butyl 2-ethenyloctanoate is C=CC(CCCCCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethenyloctanoate?
The InChIKey is ZSAOJIWMCJQNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-8-9-10-11-12(7-2)13(15)16-14(3,4)5/h7,12H,2,6,8-11H2,1,3-5H3.
What are the key properties of tert-butyl 2-ethenyloctanoate?
tert-butyl 2-ethenyloctanoate has a molecular weight of 226.36 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethenyloctanoate is sourced from PubChem (CID 134890029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).