(3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one

C12H20O2 — CID 91751453

IUPAC(3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one
SMILESCC(=O)[C@H](O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C12H20O2/c1-9(2)6-5-7-10(3)8-12(14)11(4)13/h6,8,12,14H,5,7H2,1-4H3/b10-8+/t12-/m1/s1
InChIKeyDPGJGJBHBQMSDM-ZJNQMXKESA-N
MW196.29 g/mol
LogP2.63
Rot. Bonds5

About (3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one

(3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one (PubChem CID 91751453) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one.

Molecular Properties

Compound Name(3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one
PubChem CID91751453
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one
SMILESCC(=O)[C@H](O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C12H20O2/c1-9(2)6-5-7-10(3)8-12(14)11(4)13/h6,8,12,14H,5,7H2,1-4H3/b10-8+/t12-/m1/s1
InChIKeyDPGJGJBHBQMSDM-ZJNQMXKESA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one?
The IUPAC name of (3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one (CID 91751453) is (3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one.
What is the SMILES notation for (3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one?
The canonical SMILES for (3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one is CC(=O)[C@H](O)/C=C(\C)CCC=C(C)C.
What is the InChIKey of (3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one?
The InChIKey is DPGJGJBHBQMSDM-ZJNQMXKESA-N. The full InChI is InChI=1S/C12H20O2/c1-9(2)6-5-7-10(3)8-12(14)11(4)13/h6,8,12,14H,5,7H2,1-4H3/b10-8+/t12-/m1/s1.
What are the key properties of (3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one?
(3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-3-hydroxy-5,9-dimethyldeca-4,8-dien-2-one is sourced from PubChem (CID 91751453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).