[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate

C10H16O3 — CID 11019539

IUPAC[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC=CC[C@@H]1CO
InChIInChI=1S/C10H16O3/c1-8(12)13-7-10-5-3-2-4-9(10)6-11/h2-3,9-11H,4-7H2,1H3/t9-,10+/m1/s1
InChIKeyNHFLCQGAZJUTFN-ZJUUUORDSA-N
MW184.24 g/mol
LogP1.12
Rot. Bonds3

About [(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate

[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate (PubChem CID 11019539) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is [(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate
PubChem CID11019539
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC=CC[C@@H]1CO
InChIInChI=1S/C10H16O3/c1-8(12)13-7-10-5-3-2-4-9(10)6-11/h2-3,9-11H,4-7H2,1H3/t9-,10+/m1/s1
InChIKeyNHFLCQGAZJUTFN-ZJUUUORDSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.12
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,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate (CID 11019539) is [(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate is CC(=O)OC[C@@H]1CC=CC[C@@H]1CO.
What is the InChIKey of [(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate?
The InChIKey is NHFLCQGAZJUTFN-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(12)13-7-10-5-3-2-4-9(10)6-11/h2-3,9-11H,4-7H2,1H3/t9-,10+/m1/s1.
What are the key properties of [(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate?
[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate has a molecular weight of 184.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 11019539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).