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

C13H22O2 — CID 87374443

IUPACbutyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene
SMILESC=C(C)C(=O)OCCCC.C=CC(=C)C
InChIInChI=1S/C8H14O2.C5H8/c1-4-5-6-10-8(9)7(2)3;1-4-5(2)3/h2,4-6H2,1,3H3;4H,1-2H2,3H3
InChIKeyQQIMXPLXJVRMNX-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.65
Rot. Bonds5

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

butyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene (PubChem CID 87374443) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene
PubChem CID87374443
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namebutyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene
SMILESC=C(C)C(=O)OCCCC.C=CC(=C)C
InChIInChI=1S/C8H14O2.C5H8/c1-4-5-6-10-8(9)7(2)3;1-4-5(2)3/h2,4-6H2,1,3H3;4H,1-2H2,3H3
InChIKeyQQIMXPLXJVRMNX-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.65
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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CID 62802
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Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene?
The IUPAC name of butyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene (CID 87374443) is butyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene.
What is the SMILES notation for butyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene?
The canonical SMILES for butyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene is C=C(C)C(=O)OCCCC.C=CC(=C)C.
What is the InChIKey of butyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene?
The InChIKey is QQIMXPLXJVRMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C5H8/c1-4-5-6-10-8(9)7(2)3;1-4-5(2)3/h2,4-6H2,1,3H3;4H,1-2H2,3H3.
What are the key properties of butyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene?
butyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene has a molecular weight of 210.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene is sourced from PubChem (CID 87374443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).