3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane

C28H54O3 — CID 88669729

IUPAC3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane
SMILESCCCCCCOC(CCCCC)(OC=C(CC)CCCC)OC=C(CC)CCCC
InChIInChI=1S/C28H54O3/c1-7-13-17-19-23-29-28(22-18-14-8-2,30-24-26(11-5)20-15-9-3)31-25-27(12-6)21-16-10-4/h24-25H,7-23H2,1-6H3
InChIKeyNUSGRVXJLWECEW-UHFFFAOYSA-N
MW438.74 g/mol
LogP9.82
Rot. Bonds22

About 3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane

3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane (PubChem CID 88669729) has the molecular formula C28H54O3 and a molecular weight of 438.74 g/mol. Its IUPAC name is 3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane.

Molecular Properties

Compound Name3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane
PubChem CID88669729
Molecular FormulaC28H54O3
Molecular Weight438.74 g/mol
Exact Mass438.41
IUPAC Name3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane
SMILESCCCCCCOC(CCCCC)(OC=C(CC)CCCC)OC=C(CC)CCCC
InChIInChI=1S/C28H54O3/c1-7-13-17-19-23-29-28(22-18-14-8-2,30-24-26(11-5)20-15-9-3)31-25-27(12-6)21-16-10-4/h24-25H,7-23H2,1-6H3
InChIKeyNUSGRVXJLWECEW-UHFFFAOYSA-N
XLogP9.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane?
The IUPAC name of 3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane (CID 88669729) is 3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane.
What is the SMILES notation for 3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane?
The canonical SMILES for 3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane is CCCCCCOC(CCCCC)(OC=C(CC)CCCC)OC=C(CC)CCCC.
What is the InChIKey of 3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane?
The InChIKey is NUSGRVXJLWECEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O3/c1-7-13-17-19-23-29-28(22-18-14-8-2,30-24-26(11-5)20-15-9-3)31-25-27(12-6)21-16-10-4/h24-25H,7-23H2,1-6H3.
What are the key properties of 3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane?
3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane has a molecular weight of 438.74 g/mol, XLogP of 9.82, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-ethylhex-1-enoxy)-1-hexoxyhexoxy]methylidene]heptane is sourced from PubChem (CID 88669729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).