4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C16H18O2 — CID 101154074

IUPAC4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESO=C1CC2COCC2=C1CCCc1ccccc1
InChIInChI=1S/C16H18O2/c17-16-9-13-10-18-11-15(13)14(16)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyKREMDAVSDHEGRZ-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.93
Rot. Bonds4

About 4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 101154074) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID101154074
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESO=C1CC2COCC2=C1CCCc1ccccc1
InChIInChI=1S/C16H18O2/c17-16-9-13-10-18-11-15(13)14(16)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyKREMDAVSDHEGRZ-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of 4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 101154074) is 4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for 4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for 4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is O=C1CC2COCC2=C1CCCc1ccccc1.
What is the InChIKey of 4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is KREMDAVSDHEGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c17-16-9-13-10-18-11-15(13)14(16)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2.
What are the key properties of 4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 242.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 101154074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).