(5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one

C15H26O3 — CID 70930246

IUPAC(5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one
SMILESCCCCOCC1=CC(=O)C[C@@H](OCCCC)C1
InChIInChI=1S/C15H26O3/c1-3-5-7-17-12-13-9-14(16)11-15(10-13)18-8-6-4-2/h9,15H,3-8,10-12H2,1-2H3/t15-/m0/s1
InChIKeyGIEYABHUQYPVOZ-HNNXBMFYSA-N
MW254.37 g/mol
LogP3.28
Rot. Bonds9

About (5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one

(5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one (PubChem CID 70930246) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one
PubChem CID70930246
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one
SMILESCCCCOCC1=CC(=O)C[C@@H](OCCCC)C1
InChIInChI=1S/C15H26O3/c1-3-5-7-17-12-13-9-14(16)11-15(10-13)18-8-6-4-2/h9,15H,3-8,10-12H2,1-2H3/t15-/m0/s1
InChIKeyGIEYABHUQYPVOZ-HNNXBMFYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one (CID 70930246) is (5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one is CCCCOCC1=CC(=O)C[C@@H](OCCCC)C1.
What is the InChIKey of (5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one?
The InChIKey is GIEYABHUQYPVOZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-5-7-17-12-13-9-14(16)11-15(10-13)18-8-6-4-2/h9,15H,3-8,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one?
(5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one has a molecular weight of 254.37 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-butoxy-3-(butoxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 70930246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).