3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane

C16H32O — CID 5356349

IUPAC3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane
SMILESCCCC/C(=C/OCC(CC)CCCC)CC
InChIInChI=1S/C16H32O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h13,16H,5-12,14H2,1-4H3/b15-13+
InChIKeyNNHJCFOHRZGCJX-FYWRMAATSA-N
MW240.43 g/mol
LogP5.70
Rot. Bonds11

About 3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane

3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane (PubChem CID 5356349) has the molecular formula C16H32O and a molecular weight of 240.43 g/mol. Its IUPAC name is 3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane.

Molecular Properties

Compound Name3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane
PubChem CID5356349
Molecular FormulaC16H32O
Molecular Weight240.43 g/mol
Exact Mass240.25
IUPAC Name3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane
SMILESCCCC/C(=C/OCC(CC)CCCC)CC
InChIInChI=1S/C16H32O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h13,16H,5-12,14H2,1-4H3/b15-13+
InChIKeyNNHJCFOHRZGCJX-FYWRMAATSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.43
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane?
The IUPAC name of 3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane (CID 5356349) is 3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane.
What is the SMILES notation for 3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane?
The canonical SMILES for 3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane is CCCC/C(=C/OCC(CC)CCCC)CC.
What is the InChIKey of 3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane?
The InChIKey is NNHJCFOHRZGCJX-FYWRMAATSA-N. The full InChI is InChI=1S/C16H32O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h13,16H,5-12,14H2,1-4H3/b15-13+.
What are the key properties of 3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane?
3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane has a molecular weight of 240.43 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-ethylhex-1-enoxy]methyl]heptane is sourced from PubChem (CID 5356349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).