(1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol

C14H26O2 — CID 11160488

IUPAC(1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol
SMILESC[C@@H]1[C@H](O)C[C@@H](C)C(C)(C)[C@H]1/C=C/[C@@H](C)O
InChIInChI=1S/C14H26O2/c1-9-8-13(16)11(3)12(14(9,4)5)7-6-10(2)15/h6-7,9-13,15-16H,8H2,1-5H3/b7-6+/t9-,10-,11+,12+,13-/m1/s1
InChIKeyOXIQAQSJHWOZCJ-CJOWHVFZSA-N
MW226.36 g/mol
LogP2.60
Rot. Bonds2

About (1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol

(1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol (PubChem CID 11160488) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol
PubChem CID11160488
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol
SMILESC[C@@H]1[C@H](O)C[C@@H](C)C(C)(C)[C@H]1/C=C/[C@@H](C)O
InChIInChI=1S/C14H26O2/c1-9-8-13(16)11(3)12(14(9,4)5)7-6-10(2)15/h6-7,9-13,15-16H,8H2,1-5H3/b7-6+/t9-,10-,11+,12+,13-/m1/s1
InChIKeyOXIQAQSJHWOZCJ-CJOWHVFZSA-N
XLogP2.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E,2R)-4-[(1S,3R,5R,6S)-5-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate
CID 11437106
4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-ol
CID 54186290
1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 23902364
trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol
CID 67390139
2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75151904
1,1,2-trimethyl-4-(2-methylpropyl)cyclobutane
CID 59045615
(2R,3R,4S,5S,6R)-2-[(1S,4R,5R)-4-[(3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162858093
trans-(1R,3R)-2-methyl-5-propan-2-ylcyclohexane-1,3-diol
CID 6431599
trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol
CID 118049120
4-(5-ethenyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-ol
CID 165347648
(1S)-1-(2,2,3-trimethylcyclopentyl)ethanol
CID 66898256
3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile
CID 59906159

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol?
The IUPAC name of (1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol (CID 11160488) is (1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol.
What is the SMILES notation for (1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol?
The canonical SMILES for (1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol is C[C@@H]1[C@H](O)C[C@@H](C)C(C)(C)[C@H]1/C=C/[C@@H](C)O.
What is the InChIKey of (1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol?
The InChIKey is OXIQAQSJHWOZCJ-CJOWHVFZSA-N. The full InChI is InChI=1S/C14H26O2/c1-9-8-13(16)11(3)12(14(9,4)5)7-6-10(2)15/h6-7,9-13,15-16H,8H2,1-5H3/b7-6+/t9-,10-,11+,12+,13-/m1/s1.
What are the key properties of (1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol?
(1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol has a molecular weight of 226.36 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5R)-3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4,5-tetramethylcyclohexan-1-ol is sourced from PubChem (CID 11160488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).