methyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate

C11H18O3 — CID 162406929

IUPACmethyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate
SMILESCOC(=O)C[C@@]1(O)CC/C=C\CCC1
InChIInChI=1S/C11H18O3/c1-14-10(12)9-11(13)7-5-3-2-4-6-8-11/h2-3,13H,4-9H2,1H3/b3-2-/t11-/m1/s1
InChIKeySNSLESPLHSIGEV-OTDNITJGSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds2

About methyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate

methyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate (PubChem CID 162406929) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate
PubChem CID162406929
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate
SMILESCOC(=O)C[C@@]1(O)CC/C=C\CCC1
InChIInChI=1S/C11H18O3/c1-14-10(12)9-11(13)7-5-3-2-4-6-8-11/h2-3,13H,4-9H2,1H3/b3-2-/t11-/m1/s1
InChIKeySNSLESPLHSIGEV-OTDNITJGSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.80
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 methyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate (CID 162406929) is methyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate is COC(=O)C[C@@]1(O)CC/C=C\CCC1.
What is the InChIKey of methyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate?
The InChIKey is SNSLESPLHSIGEV-OTDNITJGSA-N. The full InChI is InChI=1S/C11H18O3/c1-14-10(12)9-11(13)7-5-3-2-4-6-8-11/h2-3,13H,4-9H2,1H3/b3-2-/t11-/m1/s1.
What are the key properties of methyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate?
methyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate has a molecular weight of 198.26 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,4E)-1-hydroxycyclooct-4-en-1-yl]acetate is sourced from PubChem (CID 162406929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).