3-ethylheptoxymethylcyclohexane

C16H32O — CID 146361010

IUPAC3-ethylheptoxymethylcyclohexane
SMILESCCCCC(CC)CCOCC1CCCCC1
InChIInChI=1S/C16H32O/c1-3-5-9-15(4-2)12-13-17-14-16-10-7-6-8-11-16/h15-16H,3-14H2,1-2H3
InChIKeyAGXQRTYEYOITSG-UHFFFAOYSA-N
MW240.43 g/mol
LogP5.19
Rot. Bonds9

About 3-ethylheptoxymethylcyclohexane

3-ethylheptoxymethylcyclohexane (PubChem CID 146361010) has the molecular formula C16H32O and a molecular weight of 240.43 g/mol. Its IUPAC name is 3-ethylheptoxymethylcyclohexane.

Molecular Properties

Compound Name3-ethylheptoxymethylcyclohexane
PubChem CID146361010
Molecular FormulaC16H32O
Molecular Weight240.43 g/mol
Exact Mass240.25
IUPAC Name3-ethylheptoxymethylcyclohexane
SMILESCCCCC(CC)CCOCC1CCCCC1
InChIInChI=1S/C16H32O/c1-3-5-9-15(4-2)12-13-17-14-16-10-7-6-8-11-16/h15-16H,3-14H2,1-2H3
InChIKeyAGXQRTYEYOITSG-UHFFFAOYSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-ethylheptoxymethylcyclohexane?
The IUPAC name of 3-ethylheptoxymethylcyclohexane (CID 146361010) is 3-ethylheptoxymethylcyclohexane.
What is the SMILES notation for 3-ethylheptoxymethylcyclohexane?
The canonical SMILES for 3-ethylheptoxymethylcyclohexane is CCCCC(CC)CCOCC1CCCCC1.
What is the InChIKey of 3-ethylheptoxymethylcyclohexane?
The InChIKey is AGXQRTYEYOITSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O/c1-3-5-9-15(4-2)12-13-17-14-16-10-7-6-8-11-16/h15-16H,3-14H2,1-2H3.
What are the key properties of 3-ethylheptoxymethylcyclohexane?
3-ethylheptoxymethylcyclohexane has a molecular weight of 240.43 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptoxymethylcyclohexane is sourced from PubChem (CID 146361010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).