(2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate

C14H22O4 — CID 22336806

IUPAC(2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)CCC(C)COC(=O)C=C
InChIInChI=1S/C14H22O4/c1-5-13(15)17-9-11(3)7-8-12(4)10-18-14(16)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyPYYGOAXGKMCDIH-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.50
Rot. Bonds9

About (2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate

(2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate (PubChem CID 22336806) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate.

Molecular Properties

Compound Name(2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate
PubChem CID22336806
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)CCC(C)COC(=O)C=C
InChIInChI=1S/C14H22O4/c1-5-13(15)17-9-11(3)7-8-12(4)10-18-14(16)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyPYYGOAXGKMCDIH-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate?
The IUPAC name of (2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate (CID 22336806) is (2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate.
What is the SMILES notation for (2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate?
The canonical SMILES for (2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate is C=CC(=O)OCC(C)CCC(C)COC(=O)C=C.
What is the InChIKey of (2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate?
The InChIKey is PYYGOAXGKMCDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-13(15)17-9-11(3)7-8-12(4)10-18-14(16)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3.
What are the key properties of (2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate?
(2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-6-prop-2-enoyloxyhexyl) prop-2-enoate is sourced from PubChem (CID 22336806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).