(4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one

C15H26O3 — CID 25105094

IUPAC(4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one
SMILESC=CCC[C@@H](O)CC(=O)C(C)(C)[C@@H](CC=C)OC
InChIInChI=1S/C15H26O3/c1-6-8-10-12(16)11-13(17)15(3,4)14(18-5)9-7-2/h6-7,12,14,16H,1-2,8-11H2,3-5H3/t12-,14-/m1/s1
InChIKeySNDUGLKJZPXEKG-TZMCWYRMSA-N
MW254.37 g/mol
LogP2.89
Rot. Bonds10

About (4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one

(4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one (PubChem CID 25105094) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one.

Molecular Properties

Compound Name(4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one
PubChem CID25105094
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one
SMILESC=CCC[C@@H](O)CC(=O)C(C)(C)[C@@H](CC=C)OC
InChIInChI=1S/C15H26O3/c1-6-8-10-12(16)11-13(17)15(3,4)14(18-5)9-7-2/h6-7,12,14,16H,1-2,8-11H2,3-5H3/t12-,14-/m1/s1
InChIKeySNDUGLKJZPXEKG-TZMCWYRMSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one?
The IUPAC name of (4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one (CID 25105094) is (4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one.
What is the SMILES notation for (4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one?
The canonical SMILES for (4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one is C=CCC[C@@H](O)CC(=O)C(C)(C)[C@@H](CC=C)OC.
What is the InChIKey of (4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one?
The InChIKey is SNDUGLKJZPXEKG-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-8-10-12(16)11-13(17)15(3,4)14(18-5)9-7-2/h6-7,12,14,16H,1-2,8-11H2,3-5H3/t12-,14-/m1/s1.
What are the key properties of (4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one?
(4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one has a molecular weight of 254.37 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one is sourced from PubChem (CID 25105094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).