2-heptyl-4-methoxy-4-methyloxane

C14H28O2 — CID 22162647

IUPAC2-heptyl-4-methoxy-4-methyloxane
SMILESCCCCCCCC1CC(C)(OC)CCO1
InChIInChI=1S/C14H28O2/c1-4-5-6-7-8-9-13-12-14(2,15-3)10-11-16-13/h13H,4-12H2,1-3H3
InChIKeyYIEJWTAFNRKGCU-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.93
Rot. Bonds7

About 2-heptyl-4-methoxy-4-methyloxane

2-heptyl-4-methoxy-4-methyloxane (PubChem CID 22162647) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-heptyl-4-methoxy-4-methyloxane.

Molecular Properties

Compound Name2-heptyl-4-methoxy-4-methyloxane
PubChem CID22162647
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2-heptyl-4-methoxy-4-methyloxane
SMILESCCCCCCCC1CC(C)(OC)CCO1
InChIInChI=1S/C14H28O2/c1-4-5-6-7-8-9-13-12-14(2,15-3)10-11-16-13/h13H,4-12H2,1-3H3
InChIKeyYIEJWTAFNRKGCU-UHFFFAOYSA-N
XLogP3.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4-methoxy-4-methyloxane?
The IUPAC name of 2-heptyl-4-methoxy-4-methyloxane (CID 22162647) is 2-heptyl-4-methoxy-4-methyloxane.
What is the SMILES notation for 2-heptyl-4-methoxy-4-methyloxane?
The canonical SMILES for 2-heptyl-4-methoxy-4-methyloxane is CCCCCCCC1CC(C)(OC)CCO1.
What is the InChIKey of 2-heptyl-4-methoxy-4-methyloxane?
The InChIKey is YIEJWTAFNRKGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-5-6-7-8-9-13-12-14(2,15-3)10-11-16-13/h13H,4-12H2,1-3H3.
What are the key properties of 2-heptyl-4-methoxy-4-methyloxane?
2-heptyl-4-methoxy-4-methyloxane has a molecular weight of 228.38 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4-methoxy-4-methyloxane is sourced from PubChem (CID 22162647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).