2-benzyl-2-heptyl-4-methylideneoxetane

C18H26O — CID 102089331

IUPAC2-benzyl-2-heptyl-4-methylideneoxetane
SMILESC=C1CC(CCCCCCC)(Cc2ccccc2)O1
InChIInChI=1S/C18H26O/c1-3-4-5-6-10-13-18(14-16(2)19-18)15-17-11-8-7-9-12-17/h7-9,11-12H,2-6,10,13-15H2,1H3
InChIKeyYLCKFHZQEJJOCV-UHFFFAOYSA-N
MW258.40 g/mol
LogP5.26
Rot. Bonds8

About 2-benzyl-2-heptyl-4-methylideneoxetane

2-benzyl-2-heptyl-4-methylideneoxetane (PubChem CID 102089331) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 2-benzyl-2-heptyl-4-methylideneoxetane.

Molecular Properties

Compound Name2-benzyl-2-heptyl-4-methylideneoxetane
PubChem CID102089331
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name2-benzyl-2-heptyl-4-methylideneoxetane
SMILESC=C1CC(CCCCCCC)(Cc2ccccc2)O1
InChIInChI=1S/C18H26O/c1-3-4-5-6-10-13-18(14-16(2)19-18)15-17-11-8-7-9-12-17/h7-9,11-12H,2-6,10,13-15H2,1H3
InChIKeyYLCKFHZQEJJOCV-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.40
LogP ≤ 55.26
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 2-benzyl-2-heptyl-4-methylideneoxetane?
The IUPAC name of 2-benzyl-2-heptyl-4-methylideneoxetane (CID 102089331) is 2-benzyl-2-heptyl-4-methylideneoxetane.
What is the SMILES notation for 2-benzyl-2-heptyl-4-methylideneoxetane?
The canonical SMILES for 2-benzyl-2-heptyl-4-methylideneoxetane is C=C1CC(CCCCCCC)(Cc2ccccc2)O1.
What is the InChIKey of 2-benzyl-2-heptyl-4-methylideneoxetane?
The InChIKey is YLCKFHZQEJJOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-3-4-5-6-10-13-18(14-16(2)19-18)15-17-11-8-7-9-12-17/h7-9,11-12H,2-6,10,13-15H2,1H3.
What are the key properties of 2-benzyl-2-heptyl-4-methylideneoxetane?
2-benzyl-2-heptyl-4-methylideneoxetane has a molecular weight of 258.40 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-heptyl-4-methylideneoxetane is sourced from PubChem (CID 102089331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).