(E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol

C13H27AsO — CID 12549402

IUPAC(E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol
SMILESCC(C)CC[As](/C=C/CO)CCC(C)C
InChIInChI=1S/C13H27AsO/c1-12(2)6-9-14(8-5-11-15)10-7-13(3)4/h5,8,12-13,15H,6-7,9-11H2,1-4H3/b8-5+
InChIKeyLSRDBOXVKITNPC-VMPITWQZSA-N
MW274.28 g/mol
LogP3.66
Rot. Bonds8

About (E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol

(E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol (PubChem CID 12549402) has the molecular formula C13H27AsO and a molecular weight of 274.28 g/mol. Its IUPAC name is (E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol
PubChem CID12549402
Molecular FormulaC13H27AsO
Molecular Weight274.28 g/mol
Exact Mass274.13
IUPAC Name(E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol
SMILESCC(C)CC[As](/C=C/CO)CCC(C)C
InChIInChI=1S/C13H27AsO/c1-12(2)6-9-14(8-5-11-15)10-7-13(3)4/h5,8,12-13,15H,6-7,9-11H2,1-4H3/b8-5+
InChIKeyLSRDBOXVKITNPC-VMPITWQZSA-N
XLogP3.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol (CID 12549402) is (E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol is CC(C)CC[As](/C=C/CO)CCC(C)C.
What is the InChIKey of (E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol?
The InChIKey is LSRDBOXVKITNPC-VMPITWQZSA-N. The full InChI is InChI=1S/C13H27AsO/c1-12(2)6-9-14(8-5-11-15)10-7-13(3)4/h5,8,12-13,15H,6-7,9-11H2,1-4H3/b8-5+.
What are the key properties of (E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol?
(E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol has a molecular weight of 274.28 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[bis(3-methylbutyl)arsanyl]prop-2-en-1-ol is sourced from PubChem (CID 12549402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).