methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate

C9H14O2 — CID 5324912

IUPACmethyl 2-[(1S)-cyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@H]1C=CCCC1
InChIInChI=1S/C9H14O2/c1-11-9(10)7-8-5-3-2-4-6-8/h3,5,8H,2,4,6-7H2,1H3/t8-/m0/s1
InChIKeyWSOOQSGXWGTDJI-QMMMGPOBSA-N
MW154.21 g/mol
LogP1.91
Rot. Bonds2

About methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate

methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate (PubChem CID 5324912) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-cyclohex-2-en-1-yl]acetate
PubChem CID5324912
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl 2-[(1S)-cyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@H]1C=CCCC1
InChIInChI=1S/C9H14O2/c1-11-9(10)7-8-5-3-2-4-6-8/h3,5,8H,2,4,6-7H2,1H3/t8-/m0/s1
InChIKeyWSOOQSGXWGTDJI-QMMMGPOBSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
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 methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate (CID 5324912) is methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate is COC(=O)C[C@H]1C=CCCC1.
What is the InChIKey of methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate?
The InChIKey is WSOOQSGXWGTDJI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14O2/c1-11-9(10)7-8-5-3-2-4-6-8/h3,5,8H,2,4,6-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate?
methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate has a molecular weight of 154.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-cyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 5324912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).