4-tert-butyldodec-11-ynyl carbamate

C17H31NO2 — CID 170982919

IUPAC4-tert-butyldodec-11-ynyl carbamate
SMILESC#CCCCCCCC(CCCOC(N)=O)C(C)(C)C
InChIInChI=1S/C17H31NO2/c1-5-6-7-8-9-10-12-15(17(2,3)4)13-11-14-20-16(18)19/h1,15H,6-14H2,2-4H3,(H2,18,19)
InChIKeyCDZGFPWGRQTIJV-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.50
Rot. Bonds10

About 4-tert-butyldodec-11-ynyl carbamate

4-tert-butyldodec-11-ynyl carbamate (PubChem CID 170982919) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 4-tert-butyldodec-11-ynyl carbamate.

Molecular Properties

Compound Name4-tert-butyldodec-11-ynyl carbamate
PubChem CID170982919
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name4-tert-butyldodec-11-ynyl carbamate
SMILESC#CCCCCCCC(CCCOC(N)=O)C(C)(C)C
InChIInChI=1S/C17H31NO2/c1-5-6-7-8-9-10-12-15(17(2,3)4)13-11-14-20-16(18)19/h1,15H,6-14H2,2-4H3,(H2,18,19)
InChIKeyCDZGFPWGRQTIJV-UHFFFAOYSA-N
XLogP4.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyldodec-11-ynyl carbamate?
The IUPAC name of 4-tert-butyldodec-11-ynyl carbamate (CID 170982919) is 4-tert-butyldodec-11-ynyl carbamate.
What is the SMILES notation for 4-tert-butyldodec-11-ynyl carbamate?
The canonical SMILES for 4-tert-butyldodec-11-ynyl carbamate is C#CCCCCCCC(CCCOC(N)=O)C(C)(C)C.
What is the InChIKey of 4-tert-butyldodec-11-ynyl carbamate?
The InChIKey is CDZGFPWGRQTIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-5-6-7-8-9-10-12-15(17(2,3)4)13-11-14-20-16(18)19/h1,15H,6-14H2,2-4H3,(H2,18,19).
What are the key properties of 4-tert-butyldodec-11-ynyl carbamate?
4-tert-butyldodec-11-ynyl carbamate has a molecular weight of 281.44 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyldodec-11-ynyl carbamate is sourced from PubChem (CID 170982919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).