[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate

C11H18O3 — CID 15263359

IUPAC[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C11H18O3/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9/h4,6,8-9,12H,5,7H2,1-3H3/t8-,9+/m1/s1
InChIKeyXVDMFJOWYAMGHC-BDAKNGLRSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds1

About [(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate

[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate (PubChem CID 15263359) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
PubChem CID15263359
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C11H18O3/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9/h4,6,8-9,12H,5,7H2,1-3H3/t8-,9+/m1/s1
InChIKeyXVDMFJOWYAMGHC-BDAKNGLRSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate (CID 15263359) is [(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1C=C[C@@H](O)CC1.
What is the InChIKey of [(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The InChIKey is XVDMFJOWYAMGHC-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9/h4,6,8-9,12H,5,7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of [(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate has a molecular weight of 198.26 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 15263359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).