(5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one

C14H20O2 — CID 10798969

IUPAC(5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one
SMILESCCC/C=C/C=C/[C@@H]1CC=CC(=O)[C@H]1CO
InChIInChI=1S/C14H20O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h4-8,10,12-13,15H,2-3,9,11H2,1H3/b5-4+,8-6+/t12-,13+/m1/s1
InChIKeyUBYAOVYCJUQGIG-FILRKKLKSA-N
MW220.31 g/mol
LogP2.65
Rot. Bonds5

About (5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one

(5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one (PubChem CID 10798969) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one
PubChem CID10798969
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one
SMILESCCC/C=C/C=C/[C@@H]1CC=CC(=O)[C@H]1CO
InChIInChI=1S/C14H20O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h4-8,10,12-13,15H,2-3,9,11H2,1H3/b5-4+,8-6+/t12-,13+/m1/s1
InChIKeyUBYAOVYCJUQGIG-FILRKKLKSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one?
The IUPAC name of (5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one (CID 10798969) is (5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one is CCC/C=C/C=C/[C@@H]1CC=CC(=O)[C@H]1CO.
What is the InChIKey of (5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one?
The InChIKey is UBYAOVYCJUQGIG-FILRKKLKSA-N. The full InChI is InChI=1S/C14H20O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h4-8,10,12-13,15H,2-3,9,11H2,1H3/b5-4+,8-6+/t12-,13+/m1/s1.
What are the key properties of (5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one?
(5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one has a molecular weight of 220.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-6-(hydroxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 10798969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).