3-methylbut-2-en-1-ol;hydrate

C5H12O2 — CID 172859141

IUPAC3-methylbut-2-en-1-ol;hydrate
SMILESCC(C)=CCO.O
InChIInChI=1S/C5H10O.H2O/c1-5(2)3-4-6;/h3,6H,4H2,1-2H3;1H2
InChIKeyOTMAIVLGZHQSGL-UHFFFAOYSA-N
MW104.15 g/mol
LogP0.12
Rot. Bonds1

About 3-methylbut-2-en-1-ol;hydrate

3-methylbut-2-en-1-ol;hydrate (PubChem CID 172859141) has the molecular formula C5H12O2 and a molecular weight of 104.15 g/mol. Its IUPAC name is 3-methylbut-2-en-1-ol;hydrate.

Molecular Properties

Compound Name3-methylbut-2-en-1-ol;hydrate
PubChem CID172859141
Molecular FormulaC5H12O2
Molecular Weight104.15 g/mol
Exact Mass104.08
IUPAC Name3-methylbut-2-en-1-ol;hydrate
SMILESCC(C)=CCO.O
InChIInChI=1S/C5H10O.H2O/c1-5(2)3-4-6;/h3,6H,4H2,1-2H3;1H2
InChIKeyOTMAIVLGZHQSGL-UHFFFAOYSA-N
XLogP0.12
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methyl(411C)but-2-en-1-ol
CID 11693897
3-methylbut-2-en-1-ol;2-methylprop-1-ene
CID 87257087
(Z)-4,4,4-trideuterio-3-methylbut-2-en-1-ol
CID 25240200
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
(2E)-3,7-dimethylocta-2,6-diene-1,4-diol
CID 22323960
(2Z,4S)-3,4,7-trimethylocta-2,6-dien-1-ol
CID 129379674
(2Z,4S)-3,7-dimethylocta-2,6-diene-1,4-diol
CID 154496007
3,7,11-trimethyldodeca-2,7,10-trien-1-ol
CID 54253361
(Z)-3-methylpent-2-ene-1,5-diol
CID 12561740
3-methylpenta-2,4-dien-1-ol
CID 534959

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-en-1-ol;hydrate?
The IUPAC name of 3-methylbut-2-en-1-ol;hydrate (CID 172859141) is 3-methylbut-2-en-1-ol;hydrate.
What is the SMILES notation for 3-methylbut-2-en-1-ol;hydrate?
The canonical SMILES for 3-methylbut-2-en-1-ol;hydrate is CC(C)=CCO.O.
What is the InChIKey of 3-methylbut-2-en-1-ol;hydrate?
The InChIKey is OTMAIVLGZHQSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.H2O/c1-5(2)3-4-6;/h3,6H,4H2,1-2H3;1H2.
What are the key properties of 3-methylbut-2-en-1-ol;hydrate?
3-methylbut-2-en-1-ol;hydrate has a molecular weight of 104.15 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-en-1-ol;hydrate is sourced from PubChem (CID 172859141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).