3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate

C14H22O4 — CID 144783125

IUPAC3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate
SMILESCCC(CC)(OC(=O)COC=O)C1CC=CCC1
InChIInChI=1S/C14H22O4/c1-3-14(4-2,12-8-6-5-7-9-12)18-13(16)10-17-11-15/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyJPOVQRAFHBTXKN-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.62
Rot. Bonds7

About 3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate

3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate (PubChem CID 144783125) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate.

Molecular Properties

Compound Name3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate
PubChem CID144783125
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate
SMILESCCC(CC)(OC(=O)COC=O)C1CC=CCC1
InChIInChI=1S/C14H22O4/c1-3-14(4-2,12-8-6-5-7-9-12)18-13(16)10-17-11-15/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyJPOVQRAFHBTXKN-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate?
The IUPAC name of 3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate (CID 144783125) is 3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate.
What is the SMILES notation for 3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate?
The canonical SMILES for 3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate is CCC(CC)(OC(=O)COC=O)C1CC=CCC1.
What is the InChIKey of 3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate?
The InChIKey is JPOVQRAFHBTXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-14(4-2,12-8-6-5-7-9-12)18-13(16)10-17-11-15/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of 3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate?
3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate has a molecular weight of 254.33 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate is sourced from PubChem (CID 144783125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).