(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one

C15H26O2 — CID 14809640

IUPAC(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one
SMILESCC(=O)[C@H](CC1=C(C)CCCC1(C)C)[C@H](C)O
InChIInChI=1S/C15H26O2/c1-10-7-6-8-15(4,5)14(10)9-13(11(2)16)12(3)17/h11,13,16H,6-9H2,1-5H3/t11-,13+/m0/s1
InChIKeyGVQSTWCYTAFMSF-WCQYABFASA-N
MW238.37 g/mol
LogP3.49
Rot. Bonds4

About (3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one

(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one (PubChem CID 14809640) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one
PubChem CID14809640
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one
SMILESCC(=O)[C@H](CC1=C(C)CCCC1(C)C)[C@H](C)O
InChIInChI=1S/C15H26O2/c1-10-7-6-8-15(4,5)14(10)9-13(11(2)16)12(3)17/h11,13,16H,6-9H2,1-5H3/t11-,13+/m0/s1
InChIKeyGVQSTWCYTAFMSF-WCQYABFASA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] acetate
CID 71553169
4-acetyl-N-methyl-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1-carboxamide
CID 126551416
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
CID 141476542
CID 162408524
CID 162408524
(2,6,6-trimethylcyclohexen-1-yl)methanamine;hydrochloride
CID 155858654
1-(2,6,6-trimethylcyclohexen-1-yl)ethanol
CID 539545
15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate
CID 102509392
4-N-methyl-4-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]piperazine-1,4-dicarboxamide
CID 122444310
1-ethyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
CID 782301
(E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-en-1-amine
CID 53361964
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one?
The IUPAC name of (3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one (CID 14809640) is (3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one.
What is the SMILES notation for (3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one?
The canonical SMILES for (3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one is CC(=O)[C@H](CC1=C(C)CCCC1(C)C)[C@H](C)O.
What is the InChIKey of (3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one?
The InChIKey is GVQSTWCYTAFMSF-WCQYABFASA-N. The full InChI is InChI=1S/C15H26O2/c1-10-7-6-8-15(4,5)14(10)9-13(11(2)16)12(3)17/h11,13,16H,6-9H2,1-5H3/t11-,13+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one?
(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one is sourced from PubChem (CID 14809640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).