3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one

C16H20O2 — CID 66879208

IUPAC3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one
SMILESCCCCC1=C(c2cccc(CO)c2)C(=O)CC1
InChIInChI=1S/C16H20O2/c1-2-3-6-13-8-9-15(18)16(13)14-7-4-5-12(10-14)11-17/h4-5,7,10,17H,2-3,6,8-9,11H2,1H3
InChIKeySJASEHUQWVYUGX-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.49
Rot. Bonds5

About 3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one

3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one (PubChem CID 66879208) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one
PubChem CID66879208
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one
SMILESCCCCC1=C(c2cccc(CO)c2)C(=O)CC1
InChIInChI=1S/C16H20O2/c1-2-3-6-13-8-9-15(18)16(13)14-7-4-5-12(10-14)11-17/h4-5,7,10,17H,2-3,6,8-9,11H2,1H3
InChIKeySJASEHUQWVYUGX-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one?
The IUPAC name of 3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one (CID 66879208) is 3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one is CCCCC1=C(c2cccc(CO)c2)C(=O)CC1.
What is the InChIKey of 3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one?
The InChIKey is SJASEHUQWVYUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-2-3-6-13-8-9-15(18)16(13)14-7-4-5-12(10-14)11-17/h4-5,7,10,17H,2-3,6,8-9,11H2,1H3.
What are the key properties of 3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one?
3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one has a molecular weight of 244.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[3-(hydroxymethyl)phenyl]cyclopent-2-en-1-one is sourced from PubChem (CID 66879208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).