tert-butyl oct-7-ynoate

C12H20O2 — CID 162776482

IUPACtert-butyl oct-7-ynoate
SMILESC#CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h1H,6-10H2,2-4H3
InChIKeyZJFBCUAGFPNVQE-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.91
Rot. Bonds5

About tert-butyl oct-7-ynoate

tert-butyl oct-7-ynoate (PubChem CID 162776482) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is tert-butyl oct-7-ynoate.

Molecular Properties

Compound Nametert-butyl oct-7-ynoate
PubChem CID162776482
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nametert-butyl oct-7-ynoate
SMILESC#CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h1H,6-10H2,2-4H3
InChIKeyZJFBCUAGFPNVQE-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl undec-10-ynoate
CID 134894992
ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tert-butyl decanoate;hydrochloride
CID 172828660
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905

Frequently Asked Questions

What is the IUPAC name of tert-butyl oct-7-ynoate?
The IUPAC name of tert-butyl oct-7-ynoate (CID 162776482) is tert-butyl oct-7-ynoate.
What is the SMILES notation for tert-butyl oct-7-ynoate?
The canonical SMILES for tert-butyl oct-7-ynoate is C#CCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl oct-7-ynoate?
The InChIKey is ZJFBCUAGFPNVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h1H,6-10H2,2-4H3.
What are the key properties of tert-butyl oct-7-ynoate?
tert-butyl oct-7-ynoate has a molecular weight of 196.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl oct-7-ynoate is sourced from PubChem (CID 162776482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).