1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol

C9H16O2 — CID 123897869

IUPAC1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol
SMILESC=C(C)C(=C)OCC(O)CC
InChIInChI=1S/C9H16O2/c1-5-9(10)6-11-8(4)7(2)3/h9-10H,2,4-6H2,1,3H3
InChIKeyMEWBCYXPMHNESV-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.86
Rot. Bonds5

About 1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol

1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol (PubChem CID 123897869) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol.

Molecular Properties

Compound Name1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol
PubChem CID123897869
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol
SMILESC=C(C)C(=C)OCC(O)CC
InChIInChI=1S/C9H16O2/c1-5-9(10)6-11-8(4)7(2)3/h9-10H,2,4-6H2,1,3H3
InChIKeyMEWBCYXPMHNESV-UHFFFAOYSA-N
XLogP1.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(3R)-2-methylpent-1-en-3-yl]oxyhex-5-en-2-ol
CID 134886585
2-[2-[2-(3-Methylbut-3-en-2-yloxy)ethoxy]ethoxy]ethanol
CID 19986594
2-(3-Methylbuta-1,3-dien-2-yloxy)ethanol
CID 58862969
4-Methyl-2-(2-methylprop-2-enoxy)pent-4-en-1-ol
CID 60100984
3-(2-Hydroxypent-1-en-3-yloxy)pent-1-en-2-ol
CID 87167336
2-Methyl-3-(2-methylprop-2-enoxy)prop-1-ene;propane-1,2-diol
CID 87872230
1,4-Bis(2-methylprop-2-enoxy)butan-2-ol
CID 88392305
2,4-Bis(2-methylprop-2-enoxy)pentan-3-ol
CID 88392329
2-[1-[2-(2-Ethoxyethoxy)ethoxy]-3-methylbut-3-en-2-yl]oxyethanol
CID 88520348
1-(2-Hydroxy-3-methylbut-3-enoxy)-3-methylbut-3-en-2-ol
CID 88628988
2-(2-Hydroxyethoxy)ethanol;2-methyl-3-(3-methylbut-3-en-2-yloxy)but-1-ene
CID 88932814
2-[2-(3-Methylbut-3-en-2-yloxy)ethoxy]ethanol
CID 88932815

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol?
The IUPAC name of 1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol (CID 123897869) is 1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol.
What is the SMILES notation for 1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol?
The canonical SMILES for 1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol is C=C(C)C(=C)OCC(O)CC.
What is the InChIKey of 1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol?
The InChIKey is MEWBCYXPMHNESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-9(10)6-11-8(4)7(2)3/h9-10H,2,4-6H2,1,3H3.
What are the key properties of 1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol?
1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol has a molecular weight of 156.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbuta-1,3-dien-2-yloxy)butan-2-ol is sourced from PubChem (CID 123897869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).