hexyl (E)-2-methylpent-3-enoate

C12H22O2 — CID 6366072

IUPAChexyl (E)-2-methylpent-3-enoate
SMILESC/C=C/C(C)C(=O)OCCCCCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5+
InChIKeyBSKRYZBCMPUFRS-WEVVVXLNSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds7

About hexyl (E)-2-methylpent-3-enoate

hexyl (E)-2-methylpent-3-enoate (PubChem CID 6366072) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is hexyl (E)-2-methylpent-3-enoate.

Molecular Properties

Compound Namehexyl (E)-2-methylpent-3-enoate
PubChem CID6366072
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namehexyl (E)-2-methylpent-3-enoate
SMILESC/C=C/C(C)C(=O)OCCCCCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5+
InChIKeyBSKRYZBCMPUFRS-WEVVVXLNSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
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'}

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Frequently Asked Questions

What is the IUPAC name of hexyl (E)-2-methylpent-3-enoate?
The IUPAC name of hexyl (E)-2-methylpent-3-enoate (CID 6366072) is hexyl (E)-2-methylpent-3-enoate.
What is the SMILES notation for hexyl (E)-2-methylpent-3-enoate?
The canonical SMILES for hexyl (E)-2-methylpent-3-enoate is C/C=C/C(C)C(=O)OCCCCCC.
What is the InChIKey of hexyl (E)-2-methylpent-3-enoate?
The InChIKey is BSKRYZBCMPUFRS-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5+.
What are the key properties of hexyl (E)-2-methylpent-3-enoate?
hexyl (E)-2-methylpent-3-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (E)-2-methylpent-3-enoate is sourced from PubChem (CID 6366072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).