(1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol

C11H20O2 — CID 15353102

IUPAC(1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol
SMILESCCC[C@H]1[C@H](O)[C@H](CO)C=C[C@@H]1C
InChIInChI=1S/C11H20O2/c1-3-4-10-8(2)5-6-9(7-12)11(10)13/h5-6,8-13H,3-4,7H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyPFCOYMJQSHIEGB-UKKRHICBSA-N
MW184.28 g/mol
LogP1.58
Rot. Bonds3

About (1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol

(1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol (PubChem CID 15353102) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol
PubChem CID15353102
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol
SMILESCCC[C@H]1[C@H](O)[C@H](CO)C=C[C@@H]1C
InChIInChI=1S/C11H20O2/c1-3-4-10-8(2)5-6-9(7-12)11(10)13/h5-6,8-13H,3-4,7H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyPFCOYMJQSHIEGB-UKKRHICBSA-N
XLogP1.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.58
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 (1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol?
The IUPAC name of (1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol (CID 15353102) is (1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol?
The canonical SMILES for (1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol is CCC[C@H]1[C@H](O)[C@H](CO)C=C[C@@H]1C.
What is the InChIKey of (1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol?
The InChIKey is PFCOYMJQSHIEGB-UKKRHICBSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-4-10-8(2)5-6-9(7-12)11(10)13/h5-6,8-13H,3-4,7H2,1-2H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of (1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol?
(1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol has a molecular weight of 184.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R)-2-(hydroxymethyl)-5-methyl-6-propylcyclohex-3-en-1-ol is sourced from PubChem (CID 15353102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).