ethyl (E)-3-methyl-4-phosphanylbut-2-enoate

C7H13O2P — CID 88969909

IUPACethyl (E)-3-methyl-4-phosphanylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)CP
InChIInChI=1S/C7H13O2P/c1-3-9-7(8)4-6(2)5-10/h4H,3,5,10H2,1-2H3/b6-4+
InChIKeyRPACUVNUMFCXPN-GQCTYLIASA-N
MW160.15 g/mol
LogP1.37
Rot. Bonds3

About ethyl (E)-3-methyl-4-phosphanylbut-2-enoate

ethyl (E)-3-methyl-4-phosphanylbut-2-enoate (PubChem CID 88969909) has the molecular formula C7H13O2P and a molecular weight of 160.15 g/mol. Its IUPAC name is ethyl (E)-3-methyl-4-phosphanylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methyl-4-phosphanylbut-2-enoate
PubChem CID88969909
Molecular FormulaC7H13O2P
Molecular Weight160.15 g/mol
Exact Mass160.07
IUPAC Nameethyl (E)-3-methyl-4-phosphanylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)CP
InChIInChI=1S/C7H13O2P/c1-3-9-7(8)4-6(2)5-10/h4H,3,5,10H2,1-2H3/b6-4+
InChIKeyRPACUVNUMFCXPN-GQCTYLIASA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 51.37
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

ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 5-hydroxy-3,5-dimethylhex-2-enoate
CID 71444373
ethyl (Z)-3-methylundec-2-enoate
CID 89095878
ethyl (Z)-3,6,6-trimethylhept-2-enoate
CID 144647391
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
ethyl 3,6,6-trimethyl-5-oxohept-2-enoate
CID 71412333
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride
CID 170889429
ethyl (E)-3-methyl-4-phosphonooxybut-2-enoate
CID 140992151

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methyl-4-phosphanylbut-2-enoate?
The IUPAC name of ethyl (E)-3-methyl-4-phosphanylbut-2-enoate (CID 88969909) is ethyl (E)-3-methyl-4-phosphanylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-methyl-4-phosphanylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-methyl-4-phosphanylbut-2-enoate is CCOC(=O)/C=C(\C)CP.
What is the InChIKey of ethyl (E)-3-methyl-4-phosphanylbut-2-enoate?
The InChIKey is RPACUVNUMFCXPN-GQCTYLIASA-N. The full InChI is InChI=1S/C7H13O2P/c1-3-9-7(8)4-6(2)5-10/h4H,3,5,10H2,1-2H3/b6-4+.
What are the key properties of ethyl (E)-3-methyl-4-phosphanylbut-2-enoate?
ethyl (E)-3-methyl-4-phosphanylbut-2-enoate has a molecular weight of 160.15 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methyl-4-phosphanylbut-2-enoate is sourced from PubChem (CID 88969909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).