tert-butyl undec-10-ynoate

C15H26O2 — CID 134894992

IUPACtert-butyl undec-10-ynoate
SMILESC#CCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O2/c1-5-6-7-8-9-10-11-12-13-14(16)17-15(2,3)4/h1H,6-13H2,2-4H3
InChIKeyCJGZNMRAALFBRA-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.08
Rot. Bonds8

About tert-butyl undec-10-ynoate

tert-butyl undec-10-ynoate (PubChem CID 134894992) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is tert-butyl undec-10-ynoate.

Molecular Properties

Compound Nametert-butyl undec-10-ynoate
PubChem CID134894992
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Nametert-butyl undec-10-ynoate
SMILESC#CCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O2/c1-5-6-7-8-9-10-11-12-13-14(16)17-15(2,3)4/h1H,6-13H2,2-4H3
InChIKeyCJGZNMRAALFBRA-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.08
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 oct-7-ynoate
CID 162776482
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 decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl 18-chlorooctadecanoate
CID 155896070

Frequently Asked Questions

What is the IUPAC name of tert-butyl undec-10-ynoate?
The IUPAC name of tert-butyl undec-10-ynoate (CID 134894992) is tert-butyl undec-10-ynoate.
What is the SMILES notation for tert-butyl undec-10-ynoate?
The canonical SMILES for tert-butyl undec-10-ynoate is C#CCCCCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl undec-10-ynoate?
The InChIKey is CJGZNMRAALFBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-6-7-8-9-10-11-12-13-14(16)17-15(2,3)4/h1H,6-13H2,2-4H3.
What are the key properties of tert-butyl undec-10-ynoate?
tert-butyl undec-10-ynoate has a molecular weight of 238.37 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl undec-10-ynoate is sourced from PubChem (CID 134894992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).