2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate

C11H18O3 — CID 154428049

IUPAC2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate
SMILESCC1=CCCC(C(C)(C)OC(=O)O)C1
InChIInChI=1S/C11H18O3/c1-8-5-4-6-9(7-8)11(2,3)14-10(12)13/h5,9H,4,6-7H2,1-3H3,(H,12,13)
InChIKeyJLTOBDDRGMFWAU-UHFFFAOYSA-N
MW198.26 g/mol
LogP3.21
Rot. Bonds2

About 2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate

2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate (PubChem CID 154428049) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate
PubChem CID154428049
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate
SMILESCC1=CCCC(C(C)(C)OC(=O)O)C1
InChIInChI=1S/C11H18O3/c1-8-5-4-6-9(7-8)11(2,3)14-10(12)13/h5,9H,4,6-7H2,1-3H3,(H,12,13)
InChIKeyJLTOBDDRGMFWAU-UHFFFAOYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 53.21
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-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate?
The IUPAC name of 2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate (CID 154428049) is 2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate.
What is the SMILES notation for 2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate?
The canonical SMILES for 2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate is CC1=CCCC(C(C)(C)OC(=O)O)C1.
What is the InChIKey of 2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate?
The InChIKey is JLTOBDDRGMFWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8-5-4-6-9(7-8)11(2,3)14-10(12)13/h5,9H,4,6-7H2,1-3H3,(H,12,13).
What are the key properties of 2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate?
2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate has a molecular weight of 198.26 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohex-3-en-1-yl)propan-2-yl hydrogen carbonate is sourced from PubChem (CID 154428049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).