hexyl 2-methylpent-4-enoate

C12H22O2 — CID 57351134

IUPAChexyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCCCCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,11H,2,4,6-10H2,1,3H3
InChIKeyGEDRGVNPMIOGRX-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds8

About hexyl 2-methylpent-4-enoate

hexyl 2-methylpent-4-enoate (PubChem CID 57351134) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is hexyl 2-methylpent-4-enoate.

Molecular Properties

Compound Namehexyl 2-methylpent-4-enoate
PubChem CID57351134
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namehexyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCCCCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,11H,2,4,6-10H2,1,3H3
InChIKeyGEDRGVNPMIOGRX-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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 2-methylpent-4-enoate?
The IUPAC name of hexyl 2-methylpent-4-enoate (CID 57351134) is hexyl 2-methylpent-4-enoate.
What is the SMILES notation for hexyl 2-methylpent-4-enoate?
The canonical SMILES for hexyl 2-methylpent-4-enoate is C=CCC(C)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-methylpent-4-enoate?
The InChIKey is GEDRGVNPMIOGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,11H,2,4,6-10H2,1,3H3.
What are the key properties of hexyl 2-methylpent-4-enoate?
hexyl 2-methylpent-4-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-methylpent-4-enoate is sourced from PubChem (CID 57351134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).