(3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one

C12H20O2 — CID 162415721

IUPAC(3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one
SMILESCC(=O)/C=C/CCC(C)/C=C/C(C)O
InChIInChI=1S/C12H20O2/c1-10(8-9-12(3)14)6-4-5-7-11(2)13/h5,7-10,12,14H,4,6H2,1-3H3/b7-5+,9-8+
InChIKeyWRYIIEGOTUJIFK-ZIRGRKGMSA-N
MW196.29 g/mol
LogP2.48
Rot. Bonds6

About (3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one

(3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one (PubChem CID 162415721) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one.

Molecular Properties

Compound Name(3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one
PubChem CID162415721
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one
SMILESCC(=O)/C=C/CCC(C)/C=C/C(C)O
InChIInChI=1S/C12H20O2/c1-10(8-9-12(3)14)6-4-5-7-11(2)13/h5,7-10,12,14H,4,6H2,1-3H3/b7-5+,9-8+
InChIKeyWRYIIEGOTUJIFK-ZIRGRKGMSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one?
The IUPAC name of (3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one (CID 162415721) is (3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one.
What is the SMILES notation for (3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one?
The canonical SMILES for (3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one is CC(=O)/C=C/CCC(C)/C=C/C(C)O.
What is the InChIKey of (3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one?
The InChIKey is WRYIIEGOTUJIFK-ZIRGRKGMSA-N. The full InChI is InChI=1S/C12H20O2/c1-10(8-9-12(3)14)6-4-5-7-11(2)13/h5,7-10,12,14H,4,6H2,1-3H3/b7-5+,9-8+.
What are the key properties of (3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one?
(3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one is sourced from PubChem (CID 162415721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).