prop-2-enyl 3,4,4-trimethylpent-2-enoate

C11H18O2 — CID 123572004

IUPACprop-2-enyl 3,4,4-trimethylpent-2-enoate
SMILESC=CCOC(=O)C=C(C)C(C)(C)C
InChIInChI=1S/C11H18O2/c1-6-7-13-10(12)8-9(2)11(3,4)5/h6,8H,1,7H2,2-5H3
InChIKeyFAANQJSMKOBYMA-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.71
Rot. Bonds3

About prop-2-enyl 3,4,4-trimethylpent-2-enoate

prop-2-enyl 3,4,4-trimethylpent-2-enoate (PubChem CID 123572004) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is prop-2-enyl 3,4,4-trimethylpent-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl 3,4,4-trimethylpent-2-enoate
PubChem CID123572004
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameprop-2-enyl 3,4,4-trimethylpent-2-enoate
SMILESC=CCOC(=O)C=C(C)C(C)(C)C
InChIInChI=1S/C11H18O2/c1-6-7-13-10(12)8-9(2)11(3,4)5/h6,8H,1,7H2,2-5H3
InChIKeyFAANQJSMKOBYMA-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3,4,4-trimethylpent-2-enoate?
The IUPAC name of prop-2-enyl 3,4,4-trimethylpent-2-enoate (CID 123572004) is prop-2-enyl 3,4,4-trimethylpent-2-enoate.
What is the SMILES notation for prop-2-enyl 3,4,4-trimethylpent-2-enoate?
The canonical SMILES for prop-2-enyl 3,4,4-trimethylpent-2-enoate is C=CCOC(=O)C=C(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl 3,4,4-trimethylpent-2-enoate?
The InChIKey is FAANQJSMKOBYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-6-7-13-10(12)8-9(2)11(3,4)5/h6,8H,1,7H2,2-5H3.
What are the key properties of prop-2-enyl 3,4,4-trimethylpent-2-enoate?
prop-2-enyl 3,4,4-trimethylpent-2-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3,4,4-trimethylpent-2-enoate is sourced from PubChem (CID 123572004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).