cyclohexen-1-yl 2-methylbut-2-enoate

C11H16O2 — CID 57169342

IUPACcyclohexen-1-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1=CCCCC1
InChIInChI=1S/C11H16O2/c1-3-9(2)11(12)13-10-7-5-4-6-8-10/h3,7H,4-6,8H2,1-2H3
InChIKeyXBWVNEZURSQFIQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.95
Rot. Bonds2

About cyclohexen-1-yl 2-methylbut-2-enoate

cyclohexen-1-yl 2-methylbut-2-enoate (PubChem CID 57169342) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is cyclohexen-1-yl 2-methylbut-2-enoate.

Molecular Properties

Compound Namecyclohexen-1-yl 2-methylbut-2-enoate
PubChem CID57169342
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namecyclohexen-1-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1=CCCCC1
InChIInChI=1S/C11H16O2/c1-3-9(2)11(12)13-10-7-5-4-6-8-10/h3,7H,4-6,8H2,1-2H3
InChIKeyXBWVNEZURSQFIQ-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-yl 2-methylbut-2-enoate?
The IUPAC name of cyclohexen-1-yl 2-methylbut-2-enoate (CID 57169342) is cyclohexen-1-yl 2-methylbut-2-enoate.
What is the SMILES notation for cyclohexen-1-yl 2-methylbut-2-enoate?
The canonical SMILES for cyclohexen-1-yl 2-methylbut-2-enoate is CC=C(C)C(=O)OC1=CCCCC1.
What is the InChIKey of cyclohexen-1-yl 2-methylbut-2-enoate?
The InChIKey is XBWVNEZURSQFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-9(2)11(12)13-10-7-5-4-6-8-10/h3,7H,4-6,8H2,1-2H3.
What are the key properties of cyclohexen-1-yl 2-methylbut-2-enoate?
cyclohexen-1-yl 2-methylbut-2-enoate has a molecular weight of 180.25 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-yl 2-methylbut-2-enoate is sourced from PubChem (CID 57169342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).