(9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one

C13H22O2 — CID 162415099

IUPAC(9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one
SMILESC=CCCCC(=O)CC[C@@H](C)/C=C/CO
InChIInChI=1S/C13H22O2/c1-3-4-5-8-13(15)10-9-12(2)7-6-11-14/h3,6-7,12,14H,1,4-5,8-11H2,2H3/b7-6+/t12-/m0/s1
InChIKeyMPLJEBGMURHIQH-SYTKJHMZSA-N
MW210.32 g/mol
LogP2.88
Rot. Bonds9

About (9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one

(9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one (PubChem CID 162415099) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one.

Molecular Properties

Compound Name(9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one
PubChem CID162415099
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one
SMILESC=CCCCC(=O)CC[C@@H](C)/C=C/CO
InChIInChI=1S/C13H22O2/c1-3-4-5-8-13(15)10-9-12(2)7-6-11-14/h3,6-7,12,14H,1,4-5,8-11H2,2H3/b7-6+/t12-/m0/s1
InChIKeyMPLJEBGMURHIQH-SYTKJHMZSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 21575413
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CID 643141
16-Hydroxy-2,6,10,14-tetramethylhexadeca-6,10,14-trien-4-one
CID 73802226
(E,5R)-8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one
CID 101667143
(E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one
CID 162892243
8-Hydroxy-8-methyl-5-(propan-2-yl)non-6-en-2-one
CID 54159176
(E)-8-hydroxy-5-propan-2-ylnon-6-en-2-one
CID 21498032
3-(3-Hydroxy-1-propenyl)cyclopentanone
CID 557928
2-[(2E)-4-hydroxy-2-butenyl]cyclohexanone
CID 13734478
2-[(E)-4-hydroxy-2-methylbut-2-enyl]cyclohexan-1-one
CID 13734479
2-[(E)-4-hydroxybut-2-enyl]-6-methylcyclohexan-1-one
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CID 78201196
CID 78201196

Frequently Asked Questions

What is the IUPAC name of (9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one?
The IUPAC name of (9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one (CID 162415099) is (9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one.
What is the SMILES notation for (9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one?
The canonical SMILES for (9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one is C=CCCCC(=O)CC[C@@H](C)/C=C/CO.
What is the InChIKey of (9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one?
The InChIKey is MPLJEBGMURHIQH-SYTKJHMZSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-8-13(15)10-9-12(2)7-6-11-14/h3,6-7,12,14H,1,4-5,8-11H2,2H3/b7-6+/t12-/m0/s1.
What are the key properties of (9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one?
(9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one has a molecular weight of 210.32 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10E)-12-hydroxy-9-methyldodeca-1,10-dien-6-one is sourced from PubChem (CID 162415099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).