(2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol

C13H18O3 — CID 11983940

IUPAC(2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol
SMILESC=CC[C@H](O)COCc1ccc(OC)cc1
InChIInChI=1S/C13H18O3/c1-3-4-12(14)10-16-9-11-5-7-13(15-2)8-6-11/h3,5-8,12,14H,1,4,9-10H2,2H3/t12-/m0/s1
InChIKeySDQBGVNCTMKKOY-LBPRGKRZSA-N
MW222.28 g/mol
LogP2.15
Rot. Bonds7

About (2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol

(2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol (PubChem CID 11983940) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol
PubChem CID11983940
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol
SMILESC=CC[C@H](O)COCc1ccc(OC)cc1
InChIInChI=1S/C13H18O3/c1-3-4-12(14)10-16-9-11-5-7-13(15-2)8-6-11/h3,5-8,12,14H,1,4,9-10H2,2H3/t12-/m0/s1
InChIKeySDQBGVNCTMKKOY-LBPRGKRZSA-N
XLogP2.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-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 (2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol?
The IUPAC name of (2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol (CID 11983940) is (2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol.
What is the SMILES notation for (2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol?
The canonical SMILES for (2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol is C=CC[C@H](O)COCc1ccc(OC)cc1.
What is the InChIKey of (2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol?
The InChIKey is SDQBGVNCTMKKOY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-12(14)10-16-9-11-5-7-13(15-2)8-6-11/h3,5-8,12,14H,1,4,9-10H2,2H3/t12-/m0/s1.
What are the key properties of (2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol?
(2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol has a molecular weight of 222.28 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-ol is sourced from PubChem (CID 11983940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).