trans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one

C17H28O3 — CID 72722686

IUPACtrans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one
SMILESCCCC/C=C/[C@@H]1CCC(=O)[C@H]1COC1CCCCO1
InChIInChI=1S/C17H28O3/c1-2-3-4-5-8-14-10-11-16(18)15(14)13-20-17-9-6-7-12-19-17/h5,8,14-15,17H,2-4,6-7,9-13H2,1H3/b8-5+/t14-,15+,17?/m1/s1
InChIKeyRHBAWJFSOGJRHL-KZAYDCIJSA-N
MW280.41 g/mol
LogP3.87
Rot. Bonds7

About trans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one

trans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one (PubChem CID 72722686) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is trans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one
PubChem CID72722686
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nametrans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one
SMILESCCCC/C=C/[C@@H]1CCC(=O)[C@H]1COC1CCCCO1
InChIInChI=1S/C17H28O3/c1-2-3-4-5-8-14-10-11-16(18)15(14)13-20-17-9-6-7-12-19-17/h5,8,14-15,17H,2-4,6-7,9-13H2,1H3/b8-5+/t14-,15+,17?/m1/s1
InChIKeyRHBAWJFSOGJRHL-KZAYDCIJSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one (CID 72722686) is trans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one is CCCC/C=C/[C@@H]1CCC(=O)[C@H]1COC1CCCCO1.
What is the InChIKey of trans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one?
The InChIKey is RHBAWJFSOGJRHL-KZAYDCIJSA-N. The full InChI is InChI=1S/C17H28O3/c1-2-3-4-5-8-14-10-11-16(18)15(14)13-20-17-9-6-7-12-19-17/h5,8,14-15,17H,2-4,6-7,9-13H2,1H3/b8-5+/t14-,15+,17?/m1/s1.
What are the key properties of trans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one?
trans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one has a molecular weight of 280.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-3-[(E)-hex-1-enyl]-2-(oxan-2-yloxymethyl)cyclopentan-1-one is sourced from PubChem (CID 72722686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).