4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one

C16H24O3 — CID 71395158

IUPAC4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one
SMILESCCCCCCC#CC1=C(CCOC)C(O)CC1=O
InChIInChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-13-14(10-11-19-2)16(18)12-15(13)17/h16,18H,3-7,10-12H2,1-2H3
InChIKeyNEHGSCNOJJDXRC-UHFFFAOYSA-N
MW264.36 g/mol
LogP2.63
Rot. Bonds7

About 4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one

4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one (PubChem CID 71395158) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one
PubChem CID71395158
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one
SMILESCCCCCCC#CC1=C(CCOC)C(O)CC1=O
InChIInChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-13-14(10-11-19-2)16(18)12-15(13)17/h16,18H,3-7,10-12H2,1-2H3
InChIKeyNEHGSCNOJJDXRC-UHFFFAOYSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one?
The IUPAC name of 4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one (CID 71395158) is 4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one?
The canonical SMILES for 4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one is CCCCCCC#CC1=C(CCOC)C(O)CC1=O.
What is the InChIKey of 4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one?
The InChIKey is NEHGSCNOJJDXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-13-14(10-11-19-2)16(18)12-15(13)17/h16,18H,3-7,10-12H2,1-2H3.
What are the key properties of 4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one?
4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one has a molecular weight of 264.36 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methoxyethyl)-2-oct-1-ynylcyclopent-2-en-1-one is sourced from PubChem (CID 71395158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).