methyl 3-(cyclohexen-1-yl)prop-2-ynoate

C10H12O2 — CID 3626197

IUPACmethyl 3-(cyclohexen-1-yl)prop-2-ynoate
SMILESCOC(=O)C#CC1=CCCCC1
InChIInChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h5H,2-4,6H2,1H3
InChIKeyQVJCJQAQKVMVMY-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.66
Rot. Bonds

About methyl 3-(cyclohexen-1-yl)prop-2-ynoate

methyl 3-(cyclohexen-1-yl)prop-2-ynoate (PubChem CID 3626197) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is methyl 3-(cyclohexen-1-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(cyclohexen-1-yl)prop-2-ynoate
PubChem CID3626197
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namemethyl 3-(cyclohexen-1-yl)prop-2-ynoate
SMILESCOC(=O)C#CC1=CCCCC1
InChIInChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h5H,2-4,6H2,1H3
InChIKeyQVJCJQAQKVMVMY-UHFFFAOYSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclohexen-1-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(cyclohexen-1-yl)prop-2-ynoate (CID 3626197) is methyl 3-(cyclohexen-1-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(cyclohexen-1-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(cyclohexen-1-yl)prop-2-ynoate is COC(=O)C#CC1=CCCCC1.
What is the InChIKey of methyl 3-(cyclohexen-1-yl)prop-2-ynoate?
The InChIKey is QVJCJQAQKVMVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h5H,2-4,6H2,1H3.
What are the key properties of methyl 3-(cyclohexen-1-yl)prop-2-ynoate?
methyl 3-(cyclohexen-1-yl)prop-2-ynoate has a molecular weight of 164.20 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclohexen-1-yl)prop-2-ynoate is sourced from PubChem (CID 3626197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).