methyl (E)-3-propylhex-3-enoate

C10H18O2 — CID 89159670

IUPACmethyl (E)-3-propylhex-3-enoate
SMILESCC/C=C(\CCC)CC(=O)OC
InChIInChI=1S/C10H18O2/c1-4-6-9(7-5-2)8-10(11)12-3/h6H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyRRKAKVATMSONIV-RMKNXTFCSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds5

About methyl (E)-3-propylhex-3-enoate

methyl (E)-3-propylhex-3-enoate (PubChem CID 89159670) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl (E)-3-propylhex-3-enoate.

Molecular Properties

Compound Namemethyl (E)-3-propylhex-3-enoate
PubChem CID89159670
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl (E)-3-propylhex-3-enoate
SMILESCC/C=C(\CCC)CC(=O)OC
InChIInChI=1S/C10H18O2/c1-4-6-9(7-5-2)8-10(11)12-3/h6H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyRRKAKVATMSONIV-RMKNXTFCSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-propylhex-3-enoate?
The IUPAC name of methyl (E)-3-propylhex-3-enoate (CID 89159670) is methyl (E)-3-propylhex-3-enoate.
What is the SMILES notation for methyl (E)-3-propylhex-3-enoate?
The canonical SMILES for methyl (E)-3-propylhex-3-enoate is CC/C=C(\CCC)CC(=O)OC.
What is the InChIKey of methyl (E)-3-propylhex-3-enoate?
The InChIKey is RRKAKVATMSONIV-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-9(7-5-2)8-10(11)12-3/h6H,4-5,7-8H2,1-3H3/b9-6+.
What are the key properties of methyl (E)-3-propylhex-3-enoate?
methyl (E)-3-propylhex-3-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-propylhex-3-enoate is sourced from PubChem (CID 89159670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).