(4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one

C11H22O2 — CID 10965239

IUPAC(4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one
SMILESCCC(=O)[C@@H](C)C[C@H](C)[C@@H](O)CC
InChIInChI=1S/C11H22O2/c1-5-10(12)8(3)7-9(4)11(13)6-2/h8-10,12H,5-7H2,1-4H3/t8-,9-,10-/m0/s1
InChIKeyYEKDTNYNLCQHPV-GUBZILKMSA-N
MW186.29 g/mol
LogP2.40
Rot. Bonds6

About (4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one

(4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one (PubChem CID 10965239) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is (4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one.

Molecular Properties

Compound Name(4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one
PubChem CID10965239
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name(4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one
SMILESCCC(=O)[C@@H](C)C[C@H](C)[C@@H](O)CC
InChIInChI=1S/C11H22O2/c1-5-10(12)8(3)7-9(4)11(13)6-2/h8-10,12H,5-7H2,1-4H3/t8-,9-,10-/m0/s1
InChIKeyYEKDTNYNLCQHPV-GUBZILKMSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one?
The IUPAC name of (4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one (CID 10965239) is (4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one.
What is the SMILES notation for (4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one?
The canonical SMILES for (4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one is CCC(=O)[C@@H](C)C[C@H](C)[C@@H](O)CC.
What is the InChIKey of (4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one?
The InChIKey is YEKDTNYNLCQHPV-GUBZILKMSA-N. The full InChI is InChI=1S/C11H22O2/c1-5-10(12)8(3)7-9(4)11(13)6-2/h8-10,12H,5-7H2,1-4H3/t8-,9-,10-/m0/s1.
What are the key properties of (4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one?
(4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one has a molecular weight of 186.29 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7S)-7-hydroxy-4,6-dimethylnonan-3-one is sourced from PubChem (CID 10965239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).