5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene

C12H20O2 — CID 57187301

IUPAC5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCC(CC)(OC)C1CC2C=CC1O2
InChIInChI=1S/C12H20O2/c1-4-12(5-2,13-3)10-8-9-6-7-11(10)14-9/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyUXORDIQJKSWCOM-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.54
Rot. Bonds4

About 5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene

5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 57187301) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID57187301
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCC(CC)(OC)C1CC2C=CC1O2
InChIInChI=1S/C12H20O2/c1-4-12(5-2,13-3)10-8-9-6-7-11(10)14-9/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyUXORDIQJKSWCOM-UHFFFAOYSA-N
XLogP2.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Oxabicyclo(3.2.1)oct-3-ene, 4,7,7-trimethyl-
CID 101153
2,6,9,10-Tetramethyl-1-oxaspiro(4.5)deca-3,6-diene
CID 116740
1-Oxaspiro[4.5]deca-3,6-diene, 2,7-dimethyl-10-(1-methylethyl)-
CID 20268659
3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine
CID 163042006
[3-(Hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 494715
[3-(Acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl acetate
CID 13637719
[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 10241040
(1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 11805420
5,6-Dimethoxymethyl-7-oxanorbornene
CID 12161673
5-Methoxymethyl-7-oxa-2-norbornene
CID 22600968
5-[(1-Ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022795
5-[Difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022904

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 57187301) is 5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene is CCC(CC)(OC)C1CC2C=CC1O2.
What is the InChIKey of 5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is UXORDIQJKSWCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-12(5-2,13-3)10-8-9-6-7-11(10)14-9/h6-7,9-11H,4-5,8H2,1-3H3.
What are the key properties of 5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene?
5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 196.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypentan-3-yl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 57187301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).