2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one

C13H20O2 — CID 16758569

IUPAC2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one
SMILESCC/C=C\CC[C@H](O)C1=CCCCC1=O
InChIInChI=1S/C13H20O2/c1-2-3-4-5-9-12(14)11-8-6-7-10-13(11)15/h3-4,8,12,14H,2,5-7,9-10H2,1H3/b4-3-/t12-/m0/s1
InChIKeyGEGCTKNWHQTDCW-MVZIDQBPSA-N
MW208.30 g/mol
LogP2.77
Rot. Bonds5

About 2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one

2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one (PubChem CID 16758569) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one
PubChem CID16758569
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one
SMILESCC/C=C\CC[C@H](O)C1=CCCCC1=O
InChIInChI=1S/C13H20O2/c1-2-3-4-5-9-12(14)11-8-6-7-10-13(11)15/h3-4,8,12,14H,2,5-7,9-10H2,1H3/b4-3-/t12-/m0/s1
InChIKeyGEGCTKNWHQTDCW-MVZIDQBPSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one (CID 16758569) is 2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one is CC/C=C\CC[C@H](O)C1=CCCCC1=O.
What is the InChIKey of 2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one?
The InChIKey is GEGCTKNWHQTDCW-MVZIDQBPSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-3-4-5-9-12(14)11-8-6-7-10-13(11)15/h3-4,8,12,14H,2,5-7,9-10H2,1H3/b4-3-/t12-/m0/s1.
What are the key properties of 2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one?
2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,1S)-1-hydroxyhept-4-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 16758569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).