(E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one

C12H22O2 — CID 162892243

IUPAC(E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one
SMILESCC(=O)CC[C@@H](/C=C/[C@H](C)O)C(C)C
InChIInChI=1S/C12H22O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h5,7,9-10,12-13H,6,8H2,1-4H3/b7-5+/t10-,12+/m0/s1
InChIKeyMMJZHIMAVCJPFS-LCMYJQKYSA-N
MW198.31 g/mol
LogP2.56
Rot. Bonds6

About (E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one

(E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one (PubChem CID 162892243) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one.

Molecular Properties

Compound Name(E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one
PubChem CID162892243
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one
SMILESCC(=O)CC[C@@H](/C=C/[C@H](C)O)C(C)C
InChIInChI=1S/C12H22O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h5,7,9-10,12-13H,6,8H2,1-4H3/b7-5+/t10-,12+/m0/s1
InChIKeyMMJZHIMAVCJPFS-LCMYJQKYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.56
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 (E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one?
The IUPAC name of (E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one (CID 162892243) is (E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one.
What is the SMILES notation for (E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one?
The canonical SMILES for (E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one is CC(=O)CC[C@@H](/C=C/[C@H](C)O)C(C)C.
What is the InChIKey of (E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one?
The InChIKey is MMJZHIMAVCJPFS-LCMYJQKYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h5,7,9-10,12-13H,6,8H2,1-4H3/b7-5+/t10-,12+/m0/s1.
What are the key properties of (E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one?
(E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one is sourced from PubChem (CID 162892243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).