(2-acetylcyclohexen-1-yl) hydrogen carbonate

C9H12O4 — CID 70371183

IUPAC(2-acetylcyclohexen-1-yl) hydrogen carbonate
SMILESCC(=O)C1=C(OC(=O)O)CCCC1
InChIInChI=1S/C9H12O4/c1-6(10)7-4-2-3-5-8(7)13-9(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyLTFZAFWSWWWYBZ-UHFFFAOYSA-N
MW184.19 g/mol
LogP2.10
Rot. Bonds2

About (2-acetylcyclohexen-1-yl) hydrogen carbonate

(2-acetylcyclohexen-1-yl) hydrogen carbonate (PubChem CID 70371183) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2-acetylcyclohexen-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2-acetylcyclohexen-1-yl) hydrogen carbonate
PubChem CID70371183
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(2-acetylcyclohexen-1-yl) hydrogen carbonate
SMILESCC(=O)C1=C(OC(=O)O)CCCC1
InChIInChI=1S/C9H12O4/c1-6(10)7-4-2-3-5-8(7)13-9(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyLTFZAFWSWWWYBZ-UHFFFAOYSA-N
XLogP2.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-acetylcyclohexen-1-yl) hydrogen carbonate?
The IUPAC name of (2-acetylcyclohexen-1-yl) hydrogen carbonate (CID 70371183) is (2-acetylcyclohexen-1-yl) hydrogen carbonate.
What is the SMILES notation for (2-acetylcyclohexen-1-yl) hydrogen carbonate?
The canonical SMILES for (2-acetylcyclohexen-1-yl) hydrogen carbonate is CC(=O)C1=C(OC(=O)O)CCCC1.
What is the InChIKey of (2-acetylcyclohexen-1-yl) hydrogen carbonate?
The InChIKey is LTFZAFWSWWWYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(10)7-4-2-3-5-8(7)13-9(11)12/h2-5H2,1H3,(H,11,12).
What are the key properties of (2-acetylcyclohexen-1-yl) hydrogen carbonate?
(2-acetylcyclohexen-1-yl) hydrogen carbonate has a molecular weight of 184.19 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylcyclohexen-1-yl) hydrogen carbonate is sourced from PubChem (CID 70371183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).