1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane

C16H24O2 — CID 123409214

IUPAC1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)C1=CC(OCC23CCC(CC2)O3)CC=C1
InChIInChI=1S/C16H24O2/c1-12(2)13-4-3-5-15(10-13)17-11-16-8-6-14(18-16)7-9-16/h3-4,10,12,14-15H,5-9,11H2,1-2H3
InChIKeyWKQRRWPIYJZXCC-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.63
Rot. Bonds4

About 1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane

1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane (PubChem CID 123409214) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane
PubChem CID123409214
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)C1=CC(OCC23CCC(CC2)O3)CC=C1
InChIInChI=1S/C16H24O2/c1-12(2)13-4-3-5-15(10-13)17-11-16-8-6-14(18-16)7-9-16/h3-4,10,12,14-15H,5-9,11H2,1-2H3
InChIKeyWKQRRWPIYJZXCC-UHFFFAOYSA-N
XLogP3.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane (CID 123409214) is 1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane is CC(C)C1=CC(OCC23CCC(CC2)O3)CC=C1.
What is the InChIKey of 1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane?
The InChIKey is WKQRRWPIYJZXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(2)13-4-3-5-15(10-13)17-11-16-8-6-14(18-16)7-9-16/h3-4,10,12,14-15H,5-9,11H2,1-2H3.
What are the key properties of 1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane?
1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane has a molecular weight of 248.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-ylcyclohexa-2,4-dien-1-yl)oxymethyl]-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 123409214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).