methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide

C17H36BrO2P — CID 173321346

IUPACmethyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide
SMILESBr.C=C(C)C(=O)OC.CCCCP(CCCC)CCCC
InChIInChI=1S/C12H27P.C5H8O2.BrH/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-4(2)5(6)7-3;/h4-12H2,1-3H3;1H2,2-3H3;1H
InChIKeyKGSBVCOUGSWDCJ-UHFFFAOYSA-N
MW383.35 g/mol
LogP6.18
Rot. Bonds10

About methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide

methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide (PubChem CID 173321346) has the molecular formula C17H36BrO2P and a molecular weight of 383.35 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide
PubChem CID173321346
Molecular FormulaC17H36BrO2P
Molecular Weight383.35 g/mol
Exact Mass382.16
IUPAC Namemethyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide
SMILESBr.C=C(C)C(=O)OC.CCCCP(CCCC)CCCC
InChIInChI=1S/C12H27P.C5H8O2.BrH/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-4(2)5(6)7-3;/h4-12H2,1-3H3;1H2,2-3H3;1H
InChIKeyKGSBVCOUGSWDCJ-UHFFFAOYSA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.35
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 174509239
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
deuterium monohydride;methyl 2-methylprop-2-enoate
CID 161063033
methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide?
The IUPAC name of methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide (CID 173321346) is methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide.
What is the SMILES notation for methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide?
The canonical SMILES for methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide is Br.C=C(C)C(=O)OC.CCCCP(CCCC)CCCC.
What is the InChIKey of methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide?
The InChIKey is KGSBVCOUGSWDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27P.C5H8O2.BrH/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-4(2)5(6)7-3;/h4-12H2,1-3H3;1H2,2-3H3;1H.
What are the key properties of methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide?
methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide has a molecular weight of 383.35 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;tributylphosphane;hydrobromide is sourced from PubChem (CID 173321346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).