(4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one

C14H20O3 — CID 125416203

IUPAC(4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
SMILESCCC/C=C/C=C/[C@@H]1CCC(=O)C(O)=C1CO
InChIInChI=1S/C14H20O3/c1-2-3-4-5-6-7-11-8-9-13(16)14(17)12(11)10-15/h4-7,11,15,17H,2-3,8-10H2,1H3/b5-4+,7-6+/t11-/m1/s1
InChIKeyJSLMNXFCDHWCGJ-ILMMAJNQSA-N
MW236.31 g/mol
LogP2.68
Rot. Bonds5

About (4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one

(4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one (PubChem CID 125416203) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
PubChem CID125416203
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
SMILESCCC/C=C/C=C/[C@@H]1CCC(=O)C(O)=C1CO
InChIInChI=1S/C14H20O3/c1-2-3-4-5-6-7-11-8-9-13(16)14(17)12(11)10-15/h4-7,11,15,17H,2-3,8-10H2,1H3/b5-4+,7-6+/t11-/m1/s1
InChIKeyJSLMNXFCDHWCGJ-ILMMAJNQSA-N
XLogP2.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one (CID 125416203) is (4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one is CCC/C=C/C=C/[C@@H]1CCC(=O)C(O)=C1CO.
What is the InChIKey of (4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one?
The InChIKey is JSLMNXFCDHWCGJ-ILMMAJNQSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-3-4-5-6-7-11-8-9-13(16)14(17)12(11)10-15/h4-7,11,15,17H,2-3,8-10H2,1H3/b5-4+,7-6+/t11-/m1/s1.
What are the key properties of (4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one?
(4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1E,3E)-hepta-1,3-dienyl]-2-hydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 125416203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).