2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol

C10H17BO3 — CID 71485568

IUPAC2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol
SMILESC=CC(=C)B1OCCC(C)(O)CCO1
InChIInChI=1S/C10H17BO3/c1-4-9(2)11-13-7-5-10(3,12)6-8-14-11/h4,12H,1-2,5-8H2,3H3
InChIKeyXUXKKLQTGBXKOS-UHFFFAOYSA-N
MW196.05 g/mol
LogP1.33
Rot. Bonds2

About 2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol

2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol (PubChem CID 71485568) has the molecular formula C10H17BO3 and a molecular weight of 196.05 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol
PubChem CID71485568
Molecular FormulaC10H17BO3
Molecular Weight196.05 g/mol
Exact Mass196.13
IUPAC Name2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol
SMILESC=CC(=C)B1OCCC(C)(O)CCO1
InChIInChI=1S/C10H17BO3/c1-4-9(2)11-13-7-5-10(3,12)6-8-14-11/h4,12H,1-2,5-8H2,3H3
InChIKeyXUXKKLQTGBXKOS-UHFFFAOYSA-N
XLogP1.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-buta-1,3-dien-2-yl-1,3,6,2-dioxazaborocane
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CID 80702409
1-methylcyclohexane-1,4-diol;prop-2-enoic acid
CID 70442986
formic acid;1-methylcyclohexan-1-ol
CID 163667859
4-methyl-2-(2-methylpropyl)oxan-4-ol
CID 3017432
lithium;hydride;1-methylcyclobutan-1-ol
CID 173114997
lithium 1-methylcyclopentan-1-ol
CID 18764027
3,3-dimethyl-9-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-ol
CID 67995672
cerium;1-methylcyclohexan-1-ol
CID 146687678
1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol;morpholine
CID 142087273
2-ethyl-2-methyl-4-prop-2-enyloxan-4-ol
CID 79734892

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol?
The IUPAC name of 2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol (CID 71485568) is 2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol?
The canonical SMILES for 2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol is C=CC(=C)B1OCCC(C)(O)CCO1.
What is the InChIKey of 2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol?
The InChIKey is XUXKKLQTGBXKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BO3/c1-4-9(2)11-13-7-5-10(3,12)6-8-14-11/h4,12H,1-2,5-8H2,3H3.
What are the key properties of 2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol?
2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol has a molecular weight of 196.05 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-6-methyl-1,3,2-dioxaborocan-6-ol is sourced from PubChem (CID 71485568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).