1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol

C9H16O3 — CID 115277790

IUPAC1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)C1COCCO1
InChIInChI=1S/C9H16O3/c1-7(2)5-8(10)9-6-11-3-4-12-9/h8-10H,1,3-6H2,2H3
InChIKeyBWADVBKFFYIHPW-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.73
Rot. Bonds3

About 1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol

1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol (PubChem CID 115277790) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol
PubChem CID115277790
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)C1COCCO1
InChIInChI=1S/C9H16O3/c1-7(2)5-8(10)9-6-11-3-4-12-9/h8-10H,1,3-6H2,2H3
InChIKeyBWADVBKFFYIHPW-UHFFFAOYSA-N
XLogP0.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-1-(1,4-dioxan-2-yl)ethanol
CID 65350652
3-methyl-1-(oxan-3-yl)but-3-en-1-ol
CID 79178468
1-(1,4-dioxan-2-yl)pent-4-en-1-ol
CID 65350592
1-(1,4-dioxan-2-yl)ethanol
CID 57186415
1-(1,4-dioxan-2-yl)but-3-yn-1-ol
CID 65351176
1-(1,4-dioxan-2-yl)-2-(4-ethylphenyl)ethanol
CID 65350862
1-(1,4-dioxan-2-yl)-5,5,5-trifluoropentan-1-ol
CID 112703961
3-methyl-1-(oxan-4-yl)but-3-en-1-ol
CID 79178251
2-cyclobutyl-1-(1,4-dioxan-2-yl)ethanol
CID 65457188
1-(1,4-dioxan-2-yl)-2-(oxan-4-yl)ethanol
CID 65351024
1-(1,4-dioxan-2-yl)-2-phenylethanol
CID 57153812
1-cyclopropyl-3-methylbut-3-en-1-ol
CID 79179792

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol?
The IUPAC name of 1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol (CID 115277790) is 1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol is C=C(C)CC(O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol?
The InChIKey is BWADVBKFFYIHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(2)5-8(10)9-6-11-3-4-12-9/h8-10H,1,3-6H2,2H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol?
1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol has a molecular weight of 172.22 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-3-methylbut-3-en-1-ol is sourced from PubChem (CID 115277790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).