(1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol

C13H24O2 — CID 163009898

IUPAC(1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol
SMILESCC1=C[C@H](O)CC(C)(C)[C@H]1CC[C@H](C)O
InChIInChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10-12,14-15H,5-6,8H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyQKABGCVKXNSYJM-SRVKXCTJSA-N
MW212.33 g/mol
LogP2.50
Rot. Bonds3

About (1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol

(1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol (PubChem CID 163009898) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol
PubChem CID163009898
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol
SMILESCC1=C[C@H](O)CC(C)(C)[C@H]1CC[C@H](C)O
InChIInChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10-12,14-15H,5-6,8H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyQKABGCVKXNSYJM-SRVKXCTJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
The IUPAC name of (1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol (CID 163009898) is (1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for (1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for (1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol is CC1=C[C@H](O)CC(C)(C)[C@H]1CC[C@H](C)O.
What is the InChIKey of (1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
The InChIKey is QKABGCVKXNSYJM-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10-12,14-15H,5-6,8H2,1-4H3/t10-,11-,12-/m0/s1.
What are the key properties of (1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
(1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol 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 (1R,4R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 163009898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).