butyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene

C15H26O4 — CID 6454929

IUPACbutyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene
SMILESC=C(C)C(=O)OC.C=CC.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C5H8O2.C3H6/c1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-3-2/h4H,2-3,5-6H2,1H3;1H2,2-3H3;3H,1H2,2H3
InChIKeyYXEZNZVACJBAJO-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.44
Rot. Bonds5

About butyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene

butyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene (PubChem CID 6454929) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene.

Molecular Properties

Compound Namebutyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene
PubChem CID6454929
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namebutyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene
SMILESC=C(C)C(=O)OC.C=CC.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C5H8O2.C3H6/c1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-3-2/h4H,2-3,5-6H2,1H3;1H2,2-3H3;3H,1H2,2H3
InChIKeyYXEZNZVACJBAJO-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.44
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;methyl 2-methylprop-2-enoate;prop-1-ene?
The IUPAC name of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene (CID 6454929) is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene.
What is the SMILES notation for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene?
The canonical SMILES for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene is C=C(C)C(=O)OC.C=CC.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene?
The InChIKey is YXEZNZVACJBAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H8O2.C3H6/c1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-3-2/h4H,2-3,5-6H2,1H3;1H2,2-3H3;3H,1H2,2H3.
What are the key properties of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene?
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene has a molecular weight of 270.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-1-ene is sourced from PubChem (CID 6454929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).