ethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate

C19H26O3 — CID 101381866

IUPACethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate
SMILESC=CCCc1c(C)c(C)c(C)c(C(=O)OCC)c1OCC=C
InChIInChI=1S/C19H26O3/c1-7-10-11-16-14(5)13(4)15(6)17(19(20)21-9-3)18(16)22-12-8-2/h7-8H,1-2,9-12H2,3-6H3
InChIKeyBWTCAHIYEDGYSC-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.47
Rot. Bonds8

About ethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate

ethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate (PubChem CID 101381866) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is ethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate.

Molecular Properties

Compound Nameethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate
PubChem CID101381866
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Nameethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate
SMILESC=CCCc1c(C)c(C)c(C)c(C(=O)OCC)c1OCC=C
InChIInChI=1S/C19H26O3/c1-7-10-11-16-14(5)13(4)15(6)17(19(20)21-9-3)18(16)22-12-8-2/h7-8H,1-2,9-12H2,3-6H3
InChIKeyBWTCAHIYEDGYSC-UHFFFAOYSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate?
The IUPAC name of ethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate (CID 101381866) is ethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate.
What is the SMILES notation for ethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate?
The canonical SMILES for ethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate is C=CCCc1c(C)c(C)c(C)c(C(=O)OCC)c1OCC=C.
What is the InChIKey of ethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate?
The InChIKey is BWTCAHIYEDGYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-7-10-11-16-14(5)13(4)15(6)17(19(20)21-9-3)18(16)22-12-8-2/h7-8H,1-2,9-12H2,3-6H3.
What are the key properties of ethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate?
ethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate has a molecular weight of 302.41 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-but-3-enyl-2,3,4-trimethyl-6-prop-2-enoxybenzoate is sourced from PubChem (CID 101381866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).