(5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one

C13H16O3 — CID 170989702

IUPAC(5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one
SMILESCC1=C(CO)C(=O)[C@H](C2=C(C)CCC2=O)C1
InChIInChI=1S/C13H16O3/c1-7-3-4-11(15)12(7)9-5-8(2)10(6-14)13(9)16/h9,14H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyNZPVWCRRTSIFPN-VIFPVBQESA-N
MW220.27 g/mol
LogP1.56
Rot. Bonds2

About (5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one

(5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one (PubChem CID 170989702) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one
PubChem CID170989702
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one
SMILESCC1=C(CO)C(=O)[C@H](C2=C(C)CCC2=O)C1
InChIInChI=1S/C13H16O3/c1-7-3-4-11(15)12(7)9-5-8(2)10(6-14)13(9)16/h9,14H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyNZPVWCRRTSIFPN-VIFPVBQESA-N
XLogP1.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one?
The IUPAC name of (5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one (CID 170989702) is (5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one.
What is the SMILES notation for (5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one?
The canonical SMILES for (5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one is CC1=C(CO)C(=O)[C@H](C2=C(C)CCC2=O)C1.
What is the InChIKey of (5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one?
The InChIKey is NZPVWCRRTSIFPN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16O3/c1-7-3-4-11(15)12(7)9-5-8(2)10(6-14)13(9)16/h9,14H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of (5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one?
(5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one has a molecular weight of 220.27 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one is sourced from PubChem (CID 170989702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).