3-(hexoxymethylidene)heptane

C14H28O — CID 57322207

IUPAC3-(hexoxymethylidene)heptane
SMILESCCCCCCOC=C(CC)CCCC
InChIInChI=1S/C14H28O/c1-4-7-9-10-12-15-13-14(6-3)11-8-5-2/h13H,4-12H2,1-3H3
InChIKeyFKCGAPUBBOWZDW-UHFFFAOYSA-N
MW212.38 g/mol
LogP5.07
Rot. Bonds10

About 3-(hexoxymethylidene)heptane

3-(hexoxymethylidene)heptane (PubChem CID 57322207) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-(hexoxymethylidene)heptane.

Molecular Properties

Compound Name3-(hexoxymethylidene)heptane
PubChem CID57322207
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name3-(hexoxymethylidene)heptane
SMILESCCCCCCOC=C(CC)CCCC
InChIInChI=1S/C14H28O/c1-4-7-9-10-12-15-13-14(6-3)11-8-5-2/h13H,4-12H2,1-3H3
InChIKeyFKCGAPUBBOWZDW-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500212.38
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hexoxymethylidene)heptane?
The IUPAC name of 3-(hexoxymethylidene)heptane (CID 57322207) is 3-(hexoxymethylidene)heptane.
What is the SMILES notation for 3-(hexoxymethylidene)heptane?
The canonical SMILES for 3-(hexoxymethylidene)heptane is CCCCCCOC=C(CC)CCCC.
What is the InChIKey of 3-(hexoxymethylidene)heptane?
The InChIKey is FKCGAPUBBOWZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O/c1-4-7-9-10-12-15-13-14(6-3)11-8-5-2/h13H,4-12H2,1-3H3.
What are the key properties of 3-(hexoxymethylidene)heptane?
3-(hexoxymethylidene)heptane has a molecular weight of 212.38 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexoxymethylidene)heptane is sourced from PubChem (CID 57322207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).