hex-3-enyl (E)-2-methylbut-2-enoate

C11H18O2 — CID 87289898

IUPAChex-3-enyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCC=CCC
InChIInChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6?,10-5+
InChIKeyJNWQKXUWZWKUAY-ZKELMAFTSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds5

About hex-3-enyl (E)-2-methylbut-2-enoate

hex-3-enyl (E)-2-methylbut-2-enoate (PubChem CID 87289898) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is hex-3-enyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Namehex-3-enyl (E)-2-methylbut-2-enoate
PubChem CID87289898
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namehex-3-enyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCC=CCC
InChIInChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6?,10-5+
InChIKeyJNWQKXUWZWKUAY-ZKELMAFTSA-N
XLogP2.85
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 ≤ 52.85
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-3-enyl (E)-2-methylbut-2-enoate?
The IUPAC name of hex-3-enyl (E)-2-methylbut-2-enoate (CID 87289898) is hex-3-enyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for hex-3-enyl (E)-2-methylbut-2-enoate?
The canonical SMILES for hex-3-enyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCCC=CCC.
What is the InChIKey of hex-3-enyl (E)-2-methylbut-2-enoate?
The InChIKey is JNWQKXUWZWKUAY-ZKELMAFTSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6?,10-5+.
What are the key properties of hex-3-enyl (E)-2-methylbut-2-enoate?
hex-3-enyl (E)-2-methylbut-2-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 87289898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).