4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol

C9H18O4 — CID 132517063

IUPAC4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol
SMILESOCCCC[C@]1(CO)COCCO1
InChIInChI=1S/C9H18O4/c10-4-2-1-3-9(7-11)8-12-5-6-13-9/h10-11H,1-8H2/t9-/m0/s1
InChIKeyBBUNMAQKQHGYFF-VIFPVBQESA-N
MW190.24 g/mol
LogP-0.07
Rot. Bonds5

About 4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol

4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol (PubChem CID 132517063) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol
PubChem CID132517063
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol
SMILESOCCCC[C@]1(CO)COCCO1
InChIInChI=1S/C9H18O4/c10-4-2-1-3-9(7-11)8-12-5-6-13-9/h10-11H,1-8H2/t9-/m0/s1
InChIKeyBBUNMAQKQHGYFF-VIFPVBQESA-N
XLogP-0.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol?
The IUPAC name of 4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol (CID 132517063) is 4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol.
What is the SMILES notation for 4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol?
The canonical SMILES for 4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol is OCCCC[C@]1(CO)COCCO1.
What is the InChIKey of 4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol?
The InChIKey is BBUNMAQKQHGYFF-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18O4/c10-4-2-1-3-9(7-11)8-12-5-6-13-9/h10-11H,1-8H2/t9-/m0/s1.
What are the key properties of 4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol?
4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol has a molecular weight of 190.24 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(hydroxymethyl)-1,4-dioxan-2-yl]butan-1-ol is sourced from PubChem (CID 132517063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).