(1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C13H22O2 — CID 23251168

IUPAC(1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/[C@@H](C)O)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,10-11,14-15H,7-8H2,1-4H3/b6-5+/t10-,11-/m1/s1
InChIKeyJUFKQNCQDFHWFD-XIJCSBCJSA-N
MW210.32 g/mol
LogP2.42
Rot. Bonds2

About (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol

(1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 23251168) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID23251168
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(/C=C/[C@@H](C)O)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,10-11,14-15H,7-8H2,1-4H3/b6-5+/t10-,11-/m1/s1
InChIKeyJUFKQNCQDFHWFD-XIJCSBCJSA-N
XLogP2.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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13-cis-Retinol
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9-cis-Retinol
CID 9947823
11-cis-Retinol
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(3S,3'S)-Zeaxanthin
CID 21772452
Rubixanthin
CID 5281252

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 23251168) is (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C(/C=C/[C@@H](C)O)C(C)(C)C[C@H](O)C1.
What is the InChIKey of (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is JUFKQNCQDFHWFD-XIJCSBCJSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,10-11,14-15H,7-8H2,1-4H3/b6-5+/t10-,11-/m1/s1.
What are the key properties of (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
(1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 210.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 23251168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).