(2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate

C9H14O3 — CID 88995819

IUPAC(2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate
SMILESCC1=CC(C)(C)C(OC(=O)O)C1
InChIInChI=1S/C9H14O3/c1-6-4-7(12-8(10)11)9(2,3)5-6/h5,7H,4H2,1-3H3,(H,10,11)
InChIKeyRXVLLGMHUFTKHB-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.43
Rot. Bonds1

About (2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate

(2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate (PubChem CID 88995819) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate
PubChem CID88995819
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate
SMILESCC1=CC(C)(C)C(OC(=O)O)C1
InChIInChI=1S/C9H14O3/c1-6-4-7(12-8(10)11)9(2,3)5-6/h5,7H,4H2,1-3H3,(H,10,11)
InChIKeyRXVLLGMHUFTKHB-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate?
The IUPAC name of (2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate (CID 88995819) is (2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate.
What is the SMILES notation for (2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate?
The canonical SMILES for (2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate is CC1=CC(C)(C)C(OC(=O)O)C1.
What is the InChIKey of (2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate?
The InChIKey is RXVLLGMHUFTKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-4-7(12-8(10)11)9(2,3)5-6/h5,7H,4H2,1-3H3,(H,10,11).
What are the key properties of (2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate?
(2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate has a molecular weight of 170.21 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethylcyclopent-3-en-1-yl) hydrogen carbonate is sourced from PubChem (CID 88995819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).