(4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one

C13H20O2 — CID 155549594

IUPAC(4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one
SMILESC=C1C(=O)C(C)=C(C)[C@@]1(O)CCCCC
InChIInChI=1S/C13H20O2/c1-5-6-7-8-13(15)10(3)9(2)12(14)11(13)4/h15H,4-8H2,1-3H3/t13-/m0/s1
InChIKeyFPCKKRMRGKIOLB-ZDUSSCGKSA-N
MW208.30 g/mol
LogP2.77
Rot. Bonds4

About (4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one

(4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one (PubChem CID 155549594) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one
PubChem CID155549594
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one
SMILESC=C1C(=O)C(C)=C(C)[C@@]1(O)CCCCC
InChIInChI=1S/C13H20O2/c1-5-6-7-8-13(15)10(3)9(2)12(14)11(13)4/h15H,4-8H2,1-3H3/t13-/m0/s1
InChIKeyFPCKKRMRGKIOLB-ZDUSSCGKSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one (CID 155549594) is (4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one is C=C1C(=O)C(C)=C(C)[C@@]1(O)CCCCC.
What is the InChIKey of (4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one?
The InChIKey is FPCKKRMRGKIOLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-7-8-13(15)10(3)9(2)12(14)11(13)4/h15H,4-8H2,1-3H3/t13-/m0/s1.
What are the key properties of (4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one?
(4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one is sourced from PubChem (CID 155549594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).