2,2-diethylbut-3-ynyl hydrogen carbonate

C9H14O3 — CID 152687390

IUPAC2,2-diethylbut-3-ynyl hydrogen carbonate
SMILESC#CC(CC)(CC)COC(=O)O
InChIInChI=1S/C9H14O3/c1-4-9(5-2,6-3)7-12-8(10)11/h1H,5-7H2,2-3H3,(H,10,11)
InChIKeyZOVZPPMQZRUJHM-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.12
Rot. Bonds4

About 2,2-diethylbut-3-ynyl hydrogen carbonate

2,2-diethylbut-3-ynyl hydrogen carbonate (PubChem CID 152687390) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2,2-diethylbut-3-ynyl hydrogen carbonate.

Molecular Properties

Compound Name2,2-diethylbut-3-ynyl hydrogen carbonate
PubChem CID152687390
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2,2-diethylbut-3-ynyl hydrogen carbonate
SMILESC#CC(CC)(CC)COC(=O)O
InChIInChI=1S/C9H14O3/c1-4-9(5-2,6-3)7-12-8(10)11/h1H,5-7H2,2-3H3,(H,10,11)
InChIKeyZOVZPPMQZRUJHM-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichlorobutyl hydrogen carbonate
CID 87127988
ethyl hydrogen carbonate;sulfane
CID 174718172
CID 131876272
CID 131876272
bis(2,2-dimethylbut-3-ynyl) oxalate
CID 118020755
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
silyl 2-ethyl-2-ethynylbut-3-ynoate
CID 123459846
but-3-ynyl hydrogen carbonate
CID 18402758
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] hydrogen carbonate
CID 130273883
2,2-bis(hydroxymethyl)hexyl hydrogen carbonate
CID 54042494
5-ethyl-5-methoxyhept-1-yn-4-one
CID 116747533
4-ethoxy-4-ethylhex-1-yn-3-one
CID 116747175
(3-bromo-3-cyano-2,2-dimethylpropyl) hydrogen carbonate
CID 88733025

Frequently Asked Questions

What is the IUPAC name of 2,2-diethylbut-3-ynyl hydrogen carbonate?
The IUPAC name of 2,2-diethylbut-3-ynyl hydrogen carbonate (CID 152687390) is 2,2-diethylbut-3-ynyl hydrogen carbonate.
What is the SMILES notation for 2,2-diethylbut-3-ynyl hydrogen carbonate?
The canonical SMILES for 2,2-diethylbut-3-ynyl hydrogen carbonate is C#CC(CC)(CC)COC(=O)O.
What is the InChIKey of 2,2-diethylbut-3-ynyl hydrogen carbonate?
The InChIKey is ZOVZPPMQZRUJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-9(5-2,6-3)7-12-8(10)11/h1H,5-7H2,2-3H3,(H,10,11).
What are the key properties of 2,2-diethylbut-3-ynyl hydrogen carbonate?
2,2-diethylbut-3-ynyl hydrogen carbonate has a molecular weight of 170.21 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylbut-3-ynyl hydrogen carbonate is sourced from PubChem (CID 152687390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).