2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one

C15H24O2 — CID 162819127

IUPAC2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one
SMILESC=C(C)[C@@H](CC[C@H](C)O)CC1=C(C)CCC1=O
InChIInChI=1S/C15H24O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h12-13,16H,1,5-9H2,2-4H3/t12-,13-/m0/s1
InChIKeyYTYICJAIECLVEQ-STQMWFEESA-N
MW236.35 g/mol
LogP3.41
Rot. Bonds6

About 2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one

2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one (PubChem CID 162819127) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one
PubChem CID162819127
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one
SMILESC=C(C)[C@@H](CC[C@H](C)O)CC1=C(C)CCC1=O
InChIInChI=1S/C15H24O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h12-13,16H,1,5-9H2,2-4H3/t12-,13-/m0/s1
InChIKeyYTYICJAIECLVEQ-STQMWFEESA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one?
The IUPAC name of 2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one (CID 162819127) is 2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one is C=C(C)[C@@H](CC[C@H](C)O)CC1=C(C)CCC1=O.
What is the InChIKey of 2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one?
The InChIKey is YTYICJAIECLVEQ-STQMWFEESA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h12-13,16H,1,5-9H2,2-4H3/t12-,13-/m0/s1.
What are the key properties of 2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one?
2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-5-hydroxy-2-prop-1-en-2-ylhexyl]-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 162819127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).