4-(3,3-dimethyloxiran-2-yl)butan-1-ol

C8H16O2 — CID 14783829

IUPAC4-(3,3-dimethyloxiran-2-yl)butan-1-ol
SMILESCC1(C)OC1CCCCO
InChIInChI=1S/C8H16O2/c1-8(2)7(10-8)5-3-4-6-9/h7,9H,3-6H2,1-2H3
InChIKeyXBHJYYNRBDAMBD-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.33
Rot. Bonds4

About 4-(3,3-dimethyloxiran-2-yl)butan-1-ol

4-(3,3-dimethyloxiran-2-yl)butan-1-ol (PubChem CID 14783829) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 4-(3,3-dimethyloxiran-2-yl)butan-1-ol.

Molecular Properties

Compound Name4-(3,3-dimethyloxiran-2-yl)butan-1-ol
PubChem CID14783829
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name4-(3,3-dimethyloxiran-2-yl)butan-1-ol
SMILESCC1(C)OC1CCCCO
InChIInChI=1S/C8H16O2/c1-8(2)7(10-8)5-3-4-6-9/h7,9H,3-6H2,1-2H3
InChIKeyXBHJYYNRBDAMBD-UHFFFAOYSA-N
XLogP1.33
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3-Dimethyloxiran-2-yl)butan-2-ol
CID 14938156
4-(1-Oxaspiro[2.2]pent-2-yl)butan-1-ol
CID 90805411
2-Ethyl-6-(oxiran-2-yl)hexane-1,3-diol
CID 88519550
4-[(2R,3R)-2-(methoxymethyl)-3-methyloxiran-2-yl]butan-1-ol
CID 10899167
(1S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol
CID 23244374
(1S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentane-1,4-diol
CID 23244375
cis-5,6-Epoxy-5-methoxymethyl-heptan-1-ol
CID 85307901
4-(3,3-Dimethyloxiran-2-yl)-2-methylbutan-2-ol
CID 101856100
cis-10-Methyl-14,15-epoxytricosan-10-ol
CID 129776360
(1R)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentane-1,4-diol
CID 134895800
(2S)-4-[(2R)-2,3-dimethyloxiran-2-yl]butan-2-ol
CID 134945501
2-[2-(3,3-Dimethyloxiran-2-yl)ethyl]butane-1,4-diol
CID 135084125

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyloxiran-2-yl)butan-1-ol?
The IUPAC name of 4-(3,3-dimethyloxiran-2-yl)butan-1-ol (CID 14783829) is 4-(3,3-dimethyloxiran-2-yl)butan-1-ol.
What is the SMILES notation for 4-(3,3-dimethyloxiran-2-yl)butan-1-ol?
The canonical SMILES for 4-(3,3-dimethyloxiran-2-yl)butan-1-ol is CC1(C)OC1CCCCO.
What is the InChIKey of 4-(3,3-dimethyloxiran-2-yl)butan-1-ol?
The InChIKey is XBHJYYNRBDAMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-8(2)7(10-8)5-3-4-6-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 4-(3,3-dimethyloxiran-2-yl)butan-1-ol?
4-(3,3-dimethyloxiran-2-yl)butan-1-ol has a molecular weight of 144.21 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyloxiran-2-yl)butan-1-ol is sourced from PubChem (CID 14783829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).