(4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one

C17H32O2 — CID 67566331

IUPAC(4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one
SMILESCC(=O)C[C@@H](CC1CCCCC1)C[C@@H](O)CC(C)C
InChIInChI=1S/C17H32O2/c1-13(2)9-17(19)12-16(10-14(3)18)11-15-7-5-4-6-8-15/h13,15-17,19H,4-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyIUHBGNJMTHHTLX-IRXDYDNUSA-N
MW268.44 g/mol
LogP4.35
Rot. Bonds8

About (4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one

(4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one (PubChem CID 67566331) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one.

Molecular Properties

Compound Name(4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one
PubChem CID67566331
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one
SMILESCC(=O)C[C@@H](CC1CCCCC1)C[C@@H](O)CC(C)C
InChIInChI=1S/C17H32O2/c1-13(2)9-17(19)12-16(10-14(3)18)11-15-7-5-4-6-8-15/h13,15-17,19H,4-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyIUHBGNJMTHHTLX-IRXDYDNUSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one?
The IUPAC name of (4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one (CID 67566331) is (4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one.
What is the SMILES notation for (4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one?
The canonical SMILES for (4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one is CC(=O)C[C@@H](CC1CCCCC1)C[C@@H](O)CC(C)C.
What is the InChIKey of (4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one?
The InChIKey is IUHBGNJMTHHTLX-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H32O2/c1-13(2)9-17(19)12-16(10-14(3)18)11-15-7-5-4-6-8-15/h13,15-17,19H,4-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one?
(4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one has a molecular weight of 268.44 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(cyclohexylmethyl)-6-hydroxy-8-methylnonan-2-one is sourced from PubChem (CID 67566331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).