3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene

C16H28O — CID 57051632

IUPAC3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene
SMILESCC1=CC2CCCC(CCCCCCCC1)O2
InChIInChI=1S/C16H28O/c1-14-9-6-4-2-3-5-7-10-15-11-8-12-16(13-14)17-15/h13,15-16H,2-12H2,1H3
InChIKeyCAZGNCPWUDVNIS-UHFFFAOYSA-N
MW236.40 g/mol
LogP5.00
Rot. Bonds

About 3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene

3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene (PubChem CID 57051632) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene.

Molecular Properties

Compound Name3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene
PubChem CID57051632
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene
SMILESCC1=CC2CCCC(CCCCCCCC1)O2
InChIInChI=1S/C16H28O/c1-14-9-6-4-2-3-5-7-10-15-11-8-12-16(13-14)17-15/h13,15-16H,2-12H2,1H3
InChIKeyCAZGNCPWUDVNIS-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene?
The IUPAC name of 3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene (CID 57051632) is 3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene.
What is the SMILES notation for 3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene?
The canonical SMILES for 3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene is CC1=CC2CCCC(CCCCCCCC1)O2.
What is the InChIKey of 3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene?
The InChIKey is CAZGNCPWUDVNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-14-9-6-4-2-3-5-7-10-15-11-8-12-16(13-14)17-15/h13,15-16H,2-12H2,1H3.
What are the key properties of 3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene?
3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene has a molecular weight of 236.40 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-16-oxabicyclo[10.3.1]hexadec-2-ene is sourced from PubChem (CID 57051632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).