butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene

C15H22O5 — CID 157127999

IUPACbutyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene
SMILESC=C(C)C.C=CC(=O)OCCCC.O=C1C=CC(=O)O1
InChIInChI=1S/C7H12O2.C4H2O3.C4H8/c1-3-5-6-9-7(8)4-2;5-3-1-2-4(6)7-3;1-4(2)3/h4H,2-3,5-6H2,1H3;1-2H;1H2,2-3H3
InChIKeyAISPFZXEQIZUKN-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.72
Rot. Bonds4

About butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene

butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene (PubChem CID 157127999) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene.

Molecular Properties

Compound Namebutyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene
PubChem CID157127999
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namebutyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene
SMILESC=C(C)C.C=CC(=O)OCCCC.O=C1C=CC(=O)O1
InChIInChI=1S/C7H12O2.C4H2O3.C4H8/c1-3-5-6-9-7(8)4-2;5-3-1-2-4(6)7-3;1-4(2)3/h4H,2-3,5-6H2,1H3;1-2H;1H2,2-3H3
InChIKeyAISPFZXEQIZUKN-UHFFFAOYSA-N
XLogP2.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene with MolForge

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Related Compounds

butyl prop-2-enoate;2-methylprop-2-enenitrile
CID 87899645
butan-2-one;butyl prop-2-enoate
CID 88737685
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
butyl prop-2-enoate;1,2-xylene
CID 70409011
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene?
The IUPAC name of butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene (CID 157127999) is butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene.
What is the SMILES notation for butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene?
The canonical SMILES for butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene is C=C(C)C.C=CC(=O)OCCCC.O=C1C=CC(=O)O1.
What is the InChIKey of butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene?
The InChIKey is AISPFZXEQIZUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C4H2O3.C4H8/c1-3-5-6-9-7(8)4-2;5-3-1-2-4(6)7-3;1-4(2)3/h4H,2-3,5-6H2,1H3;1-2H;1H2,2-3H3.
What are the key properties of butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene?
butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene has a molecular weight of 282.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;furan-2,5-dione;2-methylprop-1-ene is sourced from PubChem (CID 157127999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).