(1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol

C13H24O2 — CID 11846611

IUPAC(1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol
SMILESCC1=CCCC(C)(C)[C@H]1[C@@H](O)C[C@@H](C)O
InChIInChI=1S/C13H24O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h6,10-12,14-15H,5,7-8H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyZQXNHRAWBRYQFF-GRYCIOLGSA-N
MW212.33 g/mol
LogP2.50
Rot. Bonds3

About (1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol

(1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol (PubChem CID 11846611) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol
PubChem CID11846611
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol
SMILESCC1=CCCC(C)(C)[C@H]1[C@@H](O)C[C@@H](C)O
InChIInChI=1S/C13H24O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h6,10-12,14-15H,5,7-8H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyZQXNHRAWBRYQFF-GRYCIOLGSA-N
XLogP2.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol with MolForge

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Related Compounds

4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
CID 11042032
methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate
CID 11020552
(Z,3S)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-ol
CID 125183462
(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696
6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol
CID 21388154
[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
CID 3085622
(E)-2,3-dimethyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
CID 6437431
3-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-1-ol
CID 10655039
6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene
CID 13329038
dimethyl-prop-2-enyl-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium
CID 54537776
6-(3-methoxybut-1-enyl)-1,5,5-trimethylcyclohexene
CID 54139758

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol?
The IUPAC name of (1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol (CID 11846611) is (1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol.
What is the SMILES notation for (1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol?
The canonical SMILES for (1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol is CC1=CCCC(C)(C)[C@H]1[C@@H](O)C[C@@H](C)O.
What is the InChIKey of (1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol?
The InChIKey is ZQXNHRAWBRYQFF-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H24O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h6,10-12,14-15H,5,7-8H2,1-4H3/t10-,11+,12-/m1/s1.
What are the key properties of (1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol?
(1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol has a molecular weight of 212.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol is sourced from PubChem (CID 11846611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).