(2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol

C13H24O2 — CID 134992516

IUPAC(2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol
SMILESCC(C)(C)[C@@H]1C=C[C@H](CCCO)C(O)C1
InChIInChI=1S/C13H24O2/c1-13(2,3)11-7-6-10(5-4-8-14)12(15)9-11/h6-7,10-12,14-15H,4-5,8-9H2,1-3H3/t10-,11+,12?/m0/s1
InChIKeyMKAAHFXRXKSQMJ-WIKAKEFZSA-N
MW212.33 g/mol
LogP2.36
Rot. Bonds3

About (2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol

(2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol (PubChem CID 134992516) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol
PubChem CID134992516
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol
SMILESCC(C)(C)[C@@H]1C=C[C@H](CCCO)C(O)C1
InChIInChI=1S/C13H24O2/c1-13(2,3)11-7-6-10(5-4-8-14)12(15)9-11/h6-7,10-12,14-15H,4-5,8-9H2,1-3H3/t10-,11+,12?/m0/s1
InChIKeyMKAAHFXRXKSQMJ-WIKAKEFZSA-N
XLogP2.36
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 ≤ 52.36
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 (2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol?
The IUPAC name of (2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol (CID 134992516) is (2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol.
What is the SMILES notation for (2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol?
The canonical SMILES for (2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol is CC(C)(C)[C@@H]1C=C[C@H](CCCO)C(O)C1.
What is the InChIKey of (2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol?
The InChIKey is MKAAHFXRXKSQMJ-WIKAKEFZSA-N. The full InChI is InChI=1S/C13H24O2/c1-13(2,3)11-7-6-10(5-4-8-14)12(15)9-11/h6-7,10-12,14-15H,4-5,8-9H2,1-3H3/t10-,11+,12?/m0/s1.
What are the key properties of (2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol?
(2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol has a molecular weight of 212.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-tert-butyl-2-(3-hydroxypropyl)cyclohex-3-en-1-ol is sourced from PubChem (CID 134992516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).