(1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol

C14H25NO2 — CID 70024216

IUPAC(1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol
SMILESC=CCN[C@@H]1CC=C[C@@H](OC(CC)CC)[C@H]1O
InChIInChI=1S/C14H25NO2/c1-4-10-15-12-8-7-9-13(14(12)16)17-11(5-2)6-3/h4,7,9,11-16H,1,5-6,8,10H2,2-3H3/t12-,13-,14+/m1/s1
InChIKeyDVVJEBRELMSSDN-MCIONIFRSA-N
MW239.36 g/mol
LogP2.03
Rot. Bonds7

About (1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol

(1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol (PubChem CID 70024216) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol
PubChem CID70024216
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol
SMILESC=CCN[C@@H]1CC=C[C@@H](OC(CC)CC)[C@H]1O
InChIInChI=1S/C14H25NO2/c1-4-10-15-12-8-7-9-13(14(12)16)17-11(5-2)6-3/h4,7,9,11-16H,1,5-6,8,10H2,2-3H3/t12-,13-,14+/m1/s1
InChIKeyDVVJEBRELMSSDN-MCIONIFRSA-N
XLogP2.03
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol?
The IUPAC name of (1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol (CID 70024216) is (1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol.
What is the SMILES notation for (1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol?
The canonical SMILES for (1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol is C=CCN[C@@H]1CC=C[C@@H](OC(CC)CC)[C@H]1O.
What is the InChIKey of (1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol?
The InChIKey is DVVJEBRELMSSDN-MCIONIFRSA-N. The full InChI is InChI=1S/C14H25NO2/c1-4-10-15-12-8-7-9-13(14(12)16)17-11(5-2)6-3/h4,7,9,11-16H,1,5-6,8,10H2,2-3H3/t12-,13-,14+/m1/s1.
What are the key properties of (1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol?
(1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol has a molecular weight of 239.36 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R)-2-pentan-3-yloxy-6-(prop-2-enylamino)cyclohex-3-en-1-ol is sourced from PubChem (CID 70024216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).