(3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one

C11H12O2 — CID 101443501

IUPAC(3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one
SMILESC=C/C=C/C(=O)/C=C(O)/C=C/C=C
InChIInChI=1S/C11H12O2/c1-3-5-7-10(12)9-11(13)8-6-4-2/h3-9,12H,1-2H2/b7-5+,8-6+,10-9-
InChIKeyNZJXZSQEFKOQTF-NYRUCRBQSA-N
MW176.21 g/mol
LogP2.48
Rot. Bonds5

About (3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one

(3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one (PubChem CID 101443501) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one.

Molecular Properties

Compound Name(3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one
PubChem CID101443501
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one
SMILESC=C/C=C/C(=O)/C=C(O)/C=C/C=C
InChIInChI=1S/C11H12O2/c1-3-5-7-10(12)9-11(13)8-6-4-2/h3-9,12H,1-2H2/b7-5+,8-6+,10-9-
InChIKeyNZJXZSQEFKOQTF-NYRUCRBQSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one?
The IUPAC name of (3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one (CID 101443501) is (3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one.
What is the SMILES notation for (3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one?
The canonical SMILES for (3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one is C=C/C=C/C(=O)/C=C(O)/C=C/C=C.
What is the InChIKey of (3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one?
The InChIKey is NZJXZSQEFKOQTF-NYRUCRBQSA-N. The full InChI is InChI=1S/C11H12O2/c1-3-5-7-10(12)9-11(13)8-6-4-2/h3-9,12H,1-2H2/b7-5+,8-6+,10-9-.
What are the key properties of (3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one?
(3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one has a molecular weight of 176.21 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z,8E)-7-hydroxyundeca-1,3,6,8,10-pentaen-5-one is sourced from PubChem (CID 101443501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).