(2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one

C14H22O3 — CID 10657578

IUPAC(2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one
SMILESCCC/C=C/C=C/[C@@H]1C[C@@H](O)CC(=O)[C@H]1CO
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-11-8-12(16)9-14(17)13(11)10-15/h4-7,11-13,15-16H,2-3,8-10H2,1H3/b5-4+,7-6+/t11-,12-,13+/m1/s1
InChIKeyHBWFPUIBEDBVSO-FHMLZERMSA-N
MW238.33 g/mol
LogP1.85
Rot. Bonds5

About (2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one

(2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one (PubChem CID 10657578) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one
PubChem CID10657578
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one
SMILESCCC/C=C/C=C/[C@@H]1C[C@@H](O)CC(=O)[C@H]1CO
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-11-8-12(16)9-14(17)13(11)10-15/h4-7,11-13,15-16H,2-3,8-10H2,1H3/b5-4+,7-6+/t11-,12-,13+/m1/s1
InChIKeyHBWFPUIBEDBVSO-FHMLZERMSA-N
XLogP1.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.85
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 (2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of (2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one (CID 10657578) is (2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for (2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for (2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one is CCC/C=C/C=C/[C@@H]1C[C@@H](O)CC(=O)[C@H]1CO.
What is the InChIKey of (2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one?
The InChIKey is HBWFPUIBEDBVSO-FHMLZERMSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-3-4-5-6-7-11-8-12(16)9-14(17)13(11)10-15/h4-7,11-13,15-16H,2-3,8-10H2,1H3/b5-4+,7-6+/t11-,12-,13+/m1/s1.
What are the key properties of (2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one?
(2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one has a molecular weight of 238.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 10657578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).