methyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate

C12H18O2 — CID 155166862

IUPACmethyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate
SMILESC=CCC1=CCC(CC(=O)OC)CC1
InChIInChI=1S/C12H18O2/c1-3-4-10-5-7-11(8-6-10)9-12(13)14-2/h3,5,11H,1,4,6-9H2,2H3
InChIKeyAUBLNBNVMUJOBP-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds4

About methyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate

methyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate (PubChem CID 155166862) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate
PubChem CID155166862
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate
SMILESC=CCC1=CCC(CC(=O)OC)CC1
InChIInChI=1S/C12H18O2/c1-3-4-10-5-7-11(8-6-10)9-12(13)14-2/h3,5,11H,1,4,6-9H2,2H3
InChIKeyAUBLNBNVMUJOBP-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
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-(4-prop-2-enylcyclohex-3-en-1-yl)acetate?
The IUPAC name of methyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate (CID 155166862) is methyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate?
The canonical SMILES for methyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate is C=CCC1=CCC(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate?
The InChIKey is AUBLNBNVMUJOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-10-5-7-11(8-6-10)9-12(13)14-2/h3,5,11H,1,4,6-9H2,2H3.
What are the key properties of methyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate?
methyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-prop-2-enylcyclohex-3-en-1-yl)acetate is sourced from PubChem (CID 155166862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).