(4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one

C12H16O2 — CID 130917813

IUPAC(4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one
SMILESCCCCC#CC[C@H]1C(=O)C=C[C@@H]1O
InChIInChI=1S/C12H16O2/c1-2-3-4-5-6-7-10-11(13)8-9-12(10)14/h8-11,13H,2-4,7H2,1H3/t10-,11+/m1/s1
InChIKeyZJYKXSXHWBNHQV-MNOVXSKESA-N
MW192.26 g/mol
LogP1.69
Rot. Bonds3

About (4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one

(4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one (PubChem CID 130917813) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one
PubChem CID130917813
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one
SMILESCCCCC#CC[C@H]1C(=O)C=C[C@@H]1O
InChIInChI=1S/C12H16O2/c1-2-3-4-5-6-7-10-11(13)8-9-12(10)14/h8-11,13H,2-4,7H2,1H3/t10-,11+/m1/s1
InChIKeyZJYKXSXHWBNHQV-MNOVXSKESA-N
XLogP1.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one (CID 130917813) is (4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one is CCCCC#CC[C@H]1C(=O)C=C[C@@H]1O.
What is the InChIKey of (4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one?
The InChIKey is ZJYKXSXHWBNHQV-MNOVXSKESA-N. The full InChI is InChI=1S/C12H16O2/c1-2-3-4-5-6-7-10-11(13)8-9-12(10)14/h8-11,13H,2-4,7H2,1H3/t10-,11+/m1/s1.
What are the key properties of (4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one?
(4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one has a molecular weight of 192.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 130917813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).