(1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol

C12H20O — CID 90445685

IUPAC(1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol
SMILESC=CCCC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1O
InChIInChI=1S/C12H20O/c1-2-3-4-5-11-9-6-7-10(8-9)12(11)13/h2,9-13H,1,3-8H2/t9-,10+,11-,12-/m0/s1
InChIKeySHGPPNKYUMVQPJ-USZNOCQGSA-N
MW180.29 g/mol
LogP2.75
Rot. Bonds4

About (1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol

(1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol (PubChem CID 90445685) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol
PubChem CID90445685
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol
SMILESC=CCCC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1O
InChIInChI=1S/C12H20O/c1-2-3-4-5-11-9-6-7-10(8-9)12(11)13/h2,9-13H,1,3-8H2/t9-,10+,11-,12-/m0/s1
InChIKeySHGPPNKYUMVQPJ-USZNOCQGSA-N
XLogP2.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-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 (1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol (CID 90445685) is (1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol is C=CCCC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1O.
What is the InChIKey of (1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is SHGPPNKYUMVQPJ-USZNOCQGSA-N. The full InChI is InChI=1S/C12H20O/c1-2-3-4-5-11-9-6-7-10(8-9)12(11)13/h2,9-13H,1,3-8H2/t9-,10+,11-,12-/m0/s1.
What are the key properties of (1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol?
(1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 180.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-pent-4-enylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 90445685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).