5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene

C16H28O2 — CID 71218442

IUPAC5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)OCCC(C)(C)OCC1CC2C=CC1C2
InChIInChI=1S/C16H28O2/c1-12(2)17-8-7-16(3,4)18-11-15-10-13-5-6-14(15)9-13/h5-6,12-15H,7-11H2,1-4H3
InChIKeyDUPTUJPPSWFGKA-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.81
Rot. Bonds7

About 5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene

5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 71218442) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene
PubChem CID71218442
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)OCCC(C)(C)OCC1CC2C=CC1C2
InChIInChI=1S/C16H28O2/c1-12(2)17-8-7-16(3,4)18-11-15-10-13-5-6-14(15)9-13/h5-6,12-15H,7-11H2,1-4H3
InChIKeyDUPTUJPPSWFGKA-UHFFFAOYSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene (CID 71218442) is 5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene is CC(C)OCCC(C)(C)OCC1CC2C=CC1C2.
What is the InChIKey of 5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is DUPTUJPPSWFGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-12(2)17-8-7-16(3,4)18-11-15-10-13-5-6-14(15)9-13/h5-6,12-15H,7-11H2,1-4H3.
What are the key properties of 5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene?
5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 252.40 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-4-propan-2-yloxybutan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 71218442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).