(3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol

C12H22O3 — CID 11053025

IUPAC(3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol
SMILESC=C[C@H](OC1CCCCO1)C(C)(C)CO
InChIInChI=1S/C12H22O3/c1-4-10(12(2,3)9-13)15-11-7-5-6-8-14-11/h4,10-11,13H,1,5-9H2,2-3H3/t10-,11?/m0/s1
InChIKeyZDVKXVQHYCKLHG-VUWPPUDQSA-N
MW214.30 g/mol
LogP2.10
Rot. Bonds5

About (3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol

(3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol (PubChem CID 11053025) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol
PubChem CID11053025
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol
SMILESC=C[C@H](OC1CCCCO1)C(C)(C)CO
InChIInChI=1S/C12H22O3/c1-4-10(12(2,3)9-13)15-11-7-5-6-8-14-11/h4,10-11,13H,1,5-9H2,2-3H3/t10-,11?/m0/s1
InChIKeyZDVKXVQHYCKLHG-VUWPPUDQSA-N
XLogP2.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-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 (3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol?
The IUPAC name of (3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol (CID 11053025) is (3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol.
What is the SMILES notation for (3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol?
The canonical SMILES for (3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol is C=C[C@H](OC1CCCCO1)C(C)(C)CO.
What is the InChIKey of (3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol?
The InChIKey is ZDVKXVQHYCKLHG-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-10(12(2,3)9-13)15-11-7-5-6-8-14-11/h4,10-11,13H,1,5-9H2,2-3H3/t10-,11?/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol?
(3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol has a molecular weight of 214.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-(oxan-2-yloxy)pent-4-en-1-ol is sourced from PubChem (CID 11053025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).