(1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol

C11H20O3 — CID 3035517

IUPAC(1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
SMILESCC(C)(O)[C@@H]1CC=C(CCO)[C@@H](O)C1
InChIInChI=1S/C11H20O3/c1-11(2,14)9-4-3-8(5-6-12)10(13)7-9/h3,9-10,12-14H,4-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyVSDYCFMYAPMHAC-ZJUUUORDSA-N
MW200.28 g/mol
LogP0.84
Rot. Bonds3

About (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol

(1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol (PubChem CID 3035517) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
PubChem CID3035517
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
SMILESCC(C)(O)[C@@H]1CC=C(CCO)[C@@H](O)C1
InChIInChI=1S/C11H20O3/c1-11(2,14)9-4-3-8(5-6-12)10(13)7-9/h3,9-10,12-14H,4-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyVSDYCFMYAPMHAC-ZJUUUORDSA-N
XLogP0.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol?
The IUPAC name of (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol (CID 3035517) is (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol.
What is the SMILES notation for (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol?
The canonical SMILES for (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol is CC(C)(O)[C@@H]1CC=C(CCO)[C@@H](O)C1.
What is the InChIKey of (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol?
The InChIKey is VSDYCFMYAPMHAC-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H20O3/c1-11(2,14)9-4-3-8(5-6-12)10(13)7-9/h3,9-10,12-14H,4-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol?
(1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol has a molecular weight of 200.28 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol is sourced from PubChem (CID 3035517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).