hex-1-enyl 2-methylbut-2-enoate

C11H18O2 — CID 54437826

IUPAChex-1-enyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC=CCCCC
InChIInChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5,8-9H,4,6-7H2,1-3H3
InChIKeyWLYRYWQOUXKANL-UHFFFAOYSA-N
MW182.26 g/mol
LogP3.20
Rot. Bonds5

About hex-1-enyl 2-methylbut-2-enoate

hex-1-enyl 2-methylbut-2-enoate (PubChem CID 54437826) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is hex-1-enyl 2-methylbut-2-enoate.

Molecular Properties

Compound Namehex-1-enyl 2-methylbut-2-enoate
PubChem CID54437826
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namehex-1-enyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC=CCCCC
InChIInChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5,8-9H,4,6-7H2,1-3H3
InChIKeyWLYRYWQOUXKANL-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-enyl 2-methylbut-2-enoate?
The IUPAC name of hex-1-enyl 2-methylbut-2-enoate (CID 54437826) is hex-1-enyl 2-methylbut-2-enoate.
What is the SMILES notation for hex-1-enyl 2-methylbut-2-enoate?
The canonical SMILES for hex-1-enyl 2-methylbut-2-enoate is CC=C(C)C(=O)OC=CCCCC.
What is the InChIKey of hex-1-enyl 2-methylbut-2-enoate?
The InChIKey is WLYRYWQOUXKANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5,8-9H,4,6-7H2,1-3H3.
What are the key properties of hex-1-enyl 2-methylbut-2-enoate?
hex-1-enyl 2-methylbut-2-enoate has a molecular weight of 182.26 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-enyl 2-methylbut-2-enoate is sourced from PubChem (CID 54437826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).