butyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate

C14H22O4 — CID 6454205

IUPACbutyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCC.C=CCOC(=O)C(=C)C
InChIInChI=1S/C7H10O2.C7H12O2/c1-4-5-9-7(8)6(2)3;1-3-5-6-9-7(8)4-2/h4H,1-2,5H2,3H3;4H,2-3,5-6H2,1H3
InChIKeyGELZPXRWIHMAKT-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.81
Rot. Bonds7

About butyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate

butyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate (PubChem CID 6454205) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is butyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate
PubChem CID6454205
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namebutyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCC.C=CCOC(=O)C(=C)C
InChIInChI=1S/C7H10O2.C7H12O2/c1-4-5-9-7(8)6(2)3;1-3-5-6-9-7(8)4-2/h4H,1-2,5H2,3H3;4H,2-3,5-6H2,1H3
InChIKeyGELZPXRWIHMAKT-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate?
The IUPAC name of butyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate (CID 6454205) is butyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate is C=CC(=O)OCCCC.C=CCOC(=O)C(=C)C.
What is the InChIKey of butyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate?
The InChIKey is GELZPXRWIHMAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2.C7H12O2/c1-4-5-9-7(8)6(2)3;1-3-5-6-9-7(8)4-2/h4H,1-2,5H2,3H3;4H,2-3,5-6H2,1H3.
What are the key properties of butyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate?
butyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;prop-2-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 6454205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).