butyl prop-2-enoate;2-methylbuta-1,3-diene

C12H20O2 — CID 87996335

IUPACbutyl prop-2-enoate;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C5H8/c1-3-5-6-9-7(8)4-2;1-4-5(2)3/h4H,2-3,5-6H2,1H3;4H,1-2H2,3H3
InChIKeyHOIWWOKSBHULCU-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.26
Rot. Bonds5

About butyl prop-2-enoate;2-methylbuta-1,3-diene

butyl prop-2-enoate;2-methylbuta-1,3-diene (PubChem CID 87996335) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is butyl prop-2-enoate;2-methylbuta-1,3-diene.

Molecular Properties

Compound Namebutyl prop-2-enoate;2-methylbuta-1,3-diene
PubChem CID87996335
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namebutyl prop-2-enoate;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C5H8/c1-3-5-6-9-7(8)4-2;1-4-5(2)3/h4H,2-3,5-6H2,1H3;4H,1-2H2,3H3
InChIKeyHOIWWOKSBHULCU-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;2-methylbuta-1,3-diene?
The IUPAC name of butyl prop-2-enoate;2-methylbuta-1,3-diene (CID 87996335) is butyl prop-2-enoate;2-methylbuta-1,3-diene.
What is the SMILES notation for butyl prop-2-enoate;2-methylbuta-1,3-diene?
The canonical SMILES for butyl prop-2-enoate;2-methylbuta-1,3-diene is C=CC(=C)C.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;2-methylbuta-1,3-diene?
The InChIKey is HOIWWOKSBHULCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H8/c1-3-5-6-9-7(8)4-2;1-4-5(2)3/h4H,2-3,5-6H2,1H3;4H,1-2H2,3H3.
What are the key properties of butyl prop-2-enoate;2-methylbuta-1,3-diene?
butyl prop-2-enoate;2-methylbuta-1,3-diene has a molecular weight of 196.29 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;2-methylbuta-1,3-diene is sourced from PubChem (CID 87996335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).