trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one

C13H24O3 — CID 14587390

IUPACtrans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one
SMILESC[C@@H](O)CC[C@@H]1C(CO)CC(=O)CC1(C)C
InChIInChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h9-10,12,14-15H,4-8H2,1-3H3/t9-,10?,12-/m1/s1
InChIKeyWKJFOHDRXKWXDA-UPCOPKIUSA-N
MW228.33 g/mol
LogP1.76
Rot. Bonds4

About trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one

trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one (PubChem CID 14587390) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one
PubChem CID14587390
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nametrans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one
SMILESC[C@@H](O)CC[C@@H]1C(CO)CC(=O)CC1(C)C
InChIInChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h9-10,12,14-15H,4-8H2,1-3H3/t9-,10?,12-/m1/s1
InChIKeyWKJFOHDRXKWXDA-UPCOPKIUSA-N
XLogP1.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one?
The IUPAC name of trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one (CID 14587390) is trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one.
What is the SMILES notation for trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one?
The canonical SMILES for trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one is C[C@@H](O)CC[C@@H]1C(CO)CC(=O)CC1(C)C.
What is the InChIKey of trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one?
The InChIKey is WKJFOHDRXKWXDA-UPCOPKIUSA-N. The full InChI is InChI=1S/C13H24O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h9-10,12,14-15H,4-8H2,1-3H3/t9-,10?,12-/m1/s1.
What are the key properties of trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one?
trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one has a molecular weight of 228.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 14587390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).