hexyl (E)-2-ethylpent-2-enoate

C13H24O2 — CID 18331959

IUPAChexyl (E)-2-ethylpent-2-enoate
SMILESCC/C=C(\CC)C(=O)OCCCCCC
InChIInChI=1S/C13H24O2/c1-4-7-8-9-11-15-13(14)12(6-3)10-5-2/h10H,4-9,11H2,1-3H3/b12-10+
InChIKeyZSNBNFONHSOBKP-ZRDIBKRKSA-N
MW212.33 g/mol
LogP3.86
Rot. Bonds8

About hexyl (E)-2-ethylpent-2-enoate

hexyl (E)-2-ethylpent-2-enoate (PubChem CID 18331959) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is hexyl (E)-2-ethylpent-2-enoate.

Molecular Properties

Compound Namehexyl (E)-2-ethylpent-2-enoate
PubChem CID18331959
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namehexyl (E)-2-ethylpent-2-enoate
SMILESCC/C=C(\CC)C(=O)OCCCCCC
InChIInChI=1S/C13H24O2/c1-4-7-8-9-11-15-13(14)12(6-3)10-5-2/h10H,4-9,11H2,1-3H3/b12-10+
InChIKeyZSNBNFONHSOBKP-ZRDIBKRKSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Geranyl tiglate
CID 5367785
Citronellyl tiglate
CID 6386037
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Hexyl 2-hexenoate, (2E)-
CID 6435861
Geranyl valerate
CID 5365850
Geranyl hexanoate
CID 5365992
2-Butenoic acid, 2-methyl-, pentyl ester, (2Z)-
CID 6430804
Neryl valerate
CID 6436375
Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
2-Butenoic acid, 2-methyl-, hexyl ester, (2E)-
CID 637523

Frequently Asked Questions

What is the IUPAC name of hexyl (E)-2-ethylpent-2-enoate?
The IUPAC name of hexyl (E)-2-ethylpent-2-enoate (CID 18331959) is hexyl (E)-2-ethylpent-2-enoate.
What is the SMILES notation for hexyl (E)-2-ethylpent-2-enoate?
The canonical SMILES for hexyl (E)-2-ethylpent-2-enoate is CC/C=C(\CC)C(=O)OCCCCCC.
What is the InChIKey of hexyl (E)-2-ethylpent-2-enoate?
The InChIKey is ZSNBNFONHSOBKP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-7-8-9-11-15-13(14)12(6-3)10-5-2/h10H,4-9,11H2,1-3H3/b12-10+.
What are the key properties of hexyl (E)-2-ethylpent-2-enoate?
hexyl (E)-2-ethylpent-2-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (E)-2-ethylpent-2-enoate is sourced from PubChem (CID 18331959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).