hex-1-ene;methyl 2-methylprop-2-enoate

C11H20O2 — CID 87472882

IUPAChex-1-ene;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CCCCC
InChIInChI=1S/C6H12.C5H8O2/c1-3-5-6-4-2;1-4(2)5(6)7-3/h3H,1,4-6H2,2H3;1H2,2-3H3
InChIKeyDBLNOUQCYVETMI-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.10
Rot. Bonds4

About hex-1-ene;methyl 2-methylprop-2-enoate

hex-1-ene;methyl 2-methylprop-2-enoate (PubChem CID 87472882) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hex-1-ene;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehex-1-ene;methyl 2-methylprop-2-enoate
PubChem CID87472882
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehex-1-ene;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CCCCC
InChIInChI=1S/C6H12.C5H8O2/c1-3-5-6-4-2;1-4(2)5(6)7-3/h3H,1,4-6H2,2H3;1H2,2-3H3
InChIKeyDBLNOUQCYVETMI-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 hex-1-ene;methyl 2-methylprop-2-enoate?
The IUPAC name of hex-1-ene;methyl 2-methylprop-2-enoate (CID 87472882) is hex-1-ene;methyl 2-methylprop-2-enoate.
What is the SMILES notation for hex-1-ene;methyl 2-methylprop-2-enoate?
The canonical SMILES for hex-1-ene;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=CCCCC.
What is the InChIKey of hex-1-ene;methyl 2-methylprop-2-enoate?
The InChIKey is DBLNOUQCYVETMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C5H8O2/c1-3-5-6-4-2;1-4(2)5(6)7-3/h3H,1,4-6H2,2H3;1H2,2-3H3.
What are the key properties of hex-1-ene;methyl 2-methylprop-2-enoate?
hex-1-ene;methyl 2-methylprop-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ene;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 87472882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).