(2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol

C20H40O4 — CID 101034601

IUPAC(2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol
SMILESC=CCC(CCOC[C@@H](O)CC(C)C)CCOC[C@@H](O)CC(C)C
InChIInChI=1S/C20H40O4/c1-6-7-18(8-10-23-14-19(21)12-16(2)3)9-11-24-15-20(22)13-17(4)5/h6,16-22H,1,7-15H2,2-5H3/t19-,20-/m0/s1
InChIKeyMHUPMIIRZLYZAO-PMACEKPBSA-N
MW344.54 g/mol
LogP3.81
Rot. Bonds16

About (2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol

(2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol (PubChem CID 101034601) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is (2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol
PubChem CID101034601
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name(2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol
SMILESC=CCC(CCOC[C@@H](O)CC(C)C)CCOC[C@@H](O)CC(C)C
InChIInChI=1S/C20H40O4/c1-6-7-18(8-10-23-14-19(21)12-16(2)3)9-11-24-15-20(22)13-17(4)5/h6,16-22H,1,7-15H2,2-5H3/t19-,20-/m0/s1
InChIKeyMHUPMIIRZLYZAO-PMACEKPBSA-N
XLogP3.81
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-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-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol?
The IUPAC name of (2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol (CID 101034601) is (2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol.
What is the SMILES notation for (2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol?
The canonical SMILES for (2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol is C=CCC(CCOC[C@@H](O)CC(C)C)CCOC[C@@H](O)CC(C)C.
What is the InChIKey of (2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol?
The InChIKey is MHUPMIIRZLYZAO-PMACEKPBSA-N. The full InChI is InChI=1S/C20H40O4/c1-6-7-18(8-10-23-14-19(21)12-16(2)3)9-11-24-15-20(22)13-17(4)5/h6,16-22H,1,7-15H2,2-5H3/t19-,20-/m0/s1.
What are the key properties of (2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol?
(2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol has a molecular weight of 344.54 g/mol, XLogP of 3.81, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[2-[(2S)-2-hydroxy-4-methylpentoxy]ethyl]hex-5-enoxy]-4-methylpentan-2-ol is sourced from PubChem (CID 101034601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).