2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium

C50H90O7P+ — CID 150757877

IUPAC2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium
SMILESC=C(C)C(=O)[P+](=O)c1c(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C50H90O7P/c1-8-13-18-23-28-33-38-53-44-45(54-39-34-29-24-19-14-9-2)47(56-41-36-31-26-21-16-11-4)49(58(52)50(51)43(6)7)48(57-42-37-32-27-22-17-12-5)46(44)55-40-35-30-25-20-15-10-3/h6,8-42H2,1-5,7H3/q+1
InChIKeyYRUWKIDVYZWASE-UHFFFAOYSA-N
MW834.24 g/mol
LogP15.94
Rot. Bonds43

About 2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium

2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium (PubChem CID 150757877) has the molecular formula C50H90O7P+ and a molecular weight of 834.24 g/mol. Its IUPAC name is 2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium.

Molecular Properties

Compound Name2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium
PubChem CID150757877
Molecular FormulaC50H90O7P+
Molecular Weight834.24 g/mol
Exact Mass833.64
IUPAC Name2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium
SMILESC=C(C)C(=O)[P+](=O)c1c(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C50H90O7P/c1-8-13-18-23-28-33-38-53-44-45(54-39-34-29-24-19-14-9-2)47(56-41-36-31-26-21-16-11-4)49(58(52)50(51)43(6)7)48(57-42-37-32-27-22-17-12-5)46(44)55-40-35-30-25-20-15-10-3/h6,8-42H2,1-5,7H3/q+1
InChIKeyYRUWKIDVYZWASE-UHFFFAOYSA-N
XLogP15.94
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.24
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium?
The IUPAC name of 2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium (CID 150757877) is 2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium.
What is the SMILES notation for 2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium?
The canonical SMILES for 2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium is C=C(C)C(=O)[P+](=O)c1c(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c1OCCCCCCCC.
What is the InChIKey of 2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium?
The InChIKey is YRUWKIDVYZWASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H90O7P/c1-8-13-18-23-28-33-38-53-44-45(54-39-34-29-24-19-14-9-2)47(56-41-36-31-26-21-16-11-4)49(58(52)50(51)43(6)7)48(57-42-37-32-27-22-17-12-5)46(44)55-40-35-30-25-20-15-10-3/h6,8-42H2,1-5,7H3/q+1.
What are the key properties of 2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium?
2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium has a molecular weight of 834.24 g/mol, XLogP of 15.94, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl-oxo-(2,3,4,5,6-pentaoctoxyphenyl)phosphanium is sourced from PubChem (CID 150757877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).