2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol

C9H18O3 — CID 20697418

IUPAC2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)OCCC(C)O
InChIInChI=1S/C9H18O3/c1-4-9(3,7-10)12-6-5-8(2)11/h4,8,10-11H,1,5-7H2,2-3H3
InChIKeyUUVKMZYPKJPJGI-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.71
Rot. Bonds6

About 2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol

2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol (PubChem CID 20697418) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol
PubChem CID20697418
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)OCCC(C)O
InChIInChI=1S/C9H18O3/c1-4-9(3,7-10)12-6-5-8(2)11/h4,8,10-11H,1,5-7H2,2-3H3
InChIKeyUUVKMZYPKJPJGI-UHFFFAOYSA-N
XLogP0.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-prop-2-enoxyethyl]penta-1,4-dien-3-ol
CID 10877518
(2R)-2-methyl-2-prop-2-enoxybut-3-en-1-ol
CID 10942539
(2R)-2-methoxy-2-methylbut-3-en-1-ol
CID 29924164
2-Propan-2-yloxy-2-(trifluoromethyl)but-3-en-1-ol
CID 171417855
1-[(2-Methylpropan-2-yl)oxy]-3-prop-2-enoxypropan-2-ol
CID 14493904
3-(1-Prop-2-enoxyethyl)penta-1,4-dien-3-ol
CID 85299270
(2R)-2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol
CID 100946656
(3R)-3-[(3R)-2-methylpent-1-en-3-yl]oxyhex-5-en-2-ol
CID 134886585
4-Propan-2-yloxyhex-5-en-3-ol
CID 134978903
2-Methyl-2-(2-methylprop-2-enoxy)but-3-en-1-ol
CID 164680423
2-Methyl-2-(3-methylbut-3-enoxy)but-3-en-1-ol
CID 164680699
2-(2-Ethylbutoxy)but-3-en-1-ol
CID 233735

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol?
The IUPAC name of 2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol (CID 20697418) is 2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol.
What is the SMILES notation for 2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol?
The canonical SMILES for 2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol is C=CC(C)(CO)OCCC(C)O.
What is the InChIKey of 2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol?
The InChIKey is UUVKMZYPKJPJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-9(3,7-10)12-6-5-8(2)11/h4,8,10-11H,1,5-7H2,2-3H3.
What are the key properties of 2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol?
2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol has a molecular weight of 174.24 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutoxy)-2-methylbut-3-en-1-ol is sourced from PubChem (CID 20697418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).