(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol

C13H26O2 — CID 10330876

IUPAC(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol
SMILESCC1C[C@H](O)CC(C)(C)[C@H]1CC[C@@H](C)O
InChIInChI=1S/C13H26O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-12,14-15H,5-8H2,1-4H3/t9?,10-,11+,12+/m1/s1
InChIKeyYLDOBTZIBQRAPU-WSWARRKISA-N
MW214.35 g/mol
LogP2.58
Rot. Bonds3

About (1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol

(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol (PubChem CID 10330876) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is (1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol
PubChem CID10330876
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol
SMILESCC1C[C@H](O)CC(C)(C)[C@H]1CC[C@@H](C)O
InChIInChI=1S/C13H26O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-12,14-15H,5-8H2,1-4H3/t9?,10-,11+,12+/m1/s1
InChIKeyYLDOBTZIBQRAPU-WSWARRKISA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol?
The IUPAC name of (1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol (CID 10330876) is (1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for (1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol?
The canonical SMILES for (1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol is CC1C[C@H](O)CC(C)(C)[C@H]1CC[C@@H](C)O.
What is the InChIKey of (1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol?
The InChIKey is YLDOBTZIBQRAPU-WSWARRKISA-N. The full InChI is InChI=1S/C13H26O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-12,14-15H,5-8H2,1-4H3/t9?,10-,11+,12+/m1/s1.
What are the key properties of (1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol?
(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol has a molecular weight of 214.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 10330876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).