3-hexadecoxy-2-methyloxane

C22H44O2 — CID 67870408

IUPAC3-hexadecoxy-2-methyloxane
SMILESCCCCCCCCCCCCCCCCOC1CCCOC1C
InChIInChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-22-18-17-20-23-21(22)2/h21-22H,3-20H2,1-2H3
InChIKeyBPMHSNQXBVKWOE-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.05
Rot. Bonds16

About 3-hexadecoxy-2-methyloxane

3-hexadecoxy-2-methyloxane (PubChem CID 67870408) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is 3-hexadecoxy-2-methyloxane.

Molecular Properties

Compound Name3-hexadecoxy-2-methyloxane
PubChem CID67870408
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name3-hexadecoxy-2-methyloxane
SMILESCCCCCCCCCCCCCCCCOC1CCCOC1C
InChIInChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-22-18-17-20-23-21(22)2/h21-22H,3-20H2,1-2H3
InChIKeyBPMHSNQXBVKWOE-UHFFFAOYSA-N
XLogP7.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.05
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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Related Compounds

2-octacosoxyoxane
CID 11214102
(2R)-2-decoxyoxan-3-ol
CID 164930030
2-octoxycyclohexan-1-amine
CID 43127889
2-heptoxycyclohexan-1-ol
CID 18953012
1,2-dibutoxycyclohexane
CID 24962665
3-pentoxyoxane
CID 54336380
2-hexoxycyclododecan-1-amine
CID 43127854
(2S,3S)-3-hexadecoxy-2-(phenylmethoxymethyl)oxane
CID 22841014
2-butoxy-1,3-dioxane
CID 13152295
1-iodo-2-pentoxycyclopentane
CID 114773690
pentadecoxycyclopentane
CID 155570194
octoxycyclopentane
CID 14691467

Frequently Asked Questions

What is the IUPAC name of 3-hexadecoxy-2-methyloxane?
The IUPAC name of 3-hexadecoxy-2-methyloxane (CID 67870408) is 3-hexadecoxy-2-methyloxane.
What is the SMILES notation for 3-hexadecoxy-2-methyloxane?
The canonical SMILES for 3-hexadecoxy-2-methyloxane is CCCCCCCCCCCCCCCCOC1CCCOC1C.
What is the InChIKey of 3-hexadecoxy-2-methyloxane?
The InChIKey is BPMHSNQXBVKWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-22-18-17-20-23-21(22)2/h21-22H,3-20H2,1-2H3.
What are the key properties of 3-hexadecoxy-2-methyloxane?
3-hexadecoxy-2-methyloxane has a molecular weight of 340.59 g/mol, XLogP of 7.05, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecoxy-2-methyloxane is sourced from PubChem (CID 67870408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).