methyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate

C20H28O4 — CID 130278746

IUPACmethyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate
SMILESC=C(CC(CC)CC)C(=O)Oc1ccc(CCC)cc1C(=O)OC
InChIInChI=1S/C20H28O4/c1-6-9-16-10-11-18(17(13-16)20(22)23-5)24-19(21)14(4)12-15(7-2)8-3/h10-11,13,15H,4,6-9,12H2,1-3,5H3
InChIKeyHXSNQQHGUNVBOZ-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.71
Rot. Bonds9

About methyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate

methyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate (PubChem CID 130278746) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate
PubChem CID130278746
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namemethyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate
SMILESC=C(CC(CC)CC)C(=O)Oc1ccc(CCC)cc1C(=O)OC
InChIInChI=1S/C20H28O4/c1-6-9-16-10-11-18(17(13-16)20(22)23-5)24-19(21)14(4)12-15(7-2)8-3/h10-11,13,15H,4,6-9,12H2,1-3,5H3
InChIKeyHXSNQQHGUNVBOZ-UHFFFAOYSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate?
The IUPAC name of methyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate (CID 130278746) is methyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate.
What is the SMILES notation for methyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate?
The canonical SMILES for methyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate is C=C(CC(CC)CC)C(=O)Oc1ccc(CCC)cc1C(=O)OC.
What is the InChIKey of methyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate?
The InChIKey is HXSNQQHGUNVBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-6-9-16-10-11-18(17(13-16)20(22)23-5)24-19(21)14(4)12-15(7-2)8-3/h10-11,13,15H,4,6-9,12H2,1-3,5H3.
What are the key properties of methyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate?
methyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate has a molecular weight of 332.44 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethyl-2-methylidenehexanoyl)oxy-5-propylbenzoate is sourced from PubChem (CID 130278746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).