bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate

C29H35O9P — CID 130310759

IUPACbis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate
SMILESC=CCOC(=O)CCC(CP(=O)(OCc1ccc(C)cc1)OCc1ccc(OC(C)=O)cc1)C(=O)OCC=C
InChIInChI=1S/C29H35O9P/c1-5-17-34-28(31)16-13-26(29(32)35-18-6-2)21-39(33,36-19-24-9-7-22(3)8-10-24)37-20-25-11-14-27(15-12-25)38-23(4)30/h5-12,14-15,26H,1-2,13,16-21H2,3-4H3
InChIKeyAEVIGKQGNXQNPA-UHFFFAOYSA-N
MW558.56 g/mol
LogP5.70
Rot. Bonds17

About bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate

bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate (PubChem CID 130310759) has the molecular formula C29H35O9P and a molecular weight of 558.56 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate
PubChem CID130310759
Molecular FormulaC29H35O9P
Molecular Weight558.56 g/mol
Exact Mass558.20
IUPAC Namebis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate
SMILESC=CCOC(=O)CCC(CP(=O)(OCc1ccc(C)cc1)OCc1ccc(OC(C)=O)cc1)C(=O)OCC=C
InChIInChI=1S/C29H35O9P/c1-5-17-34-28(31)16-13-26(29(32)35-18-6-2)21-39(33,36-19-24-9-7-22(3)8-10-24)37-20-25-11-14-27(15-12-25)38-23(4)30/h5-12,14-15,26H,1-2,13,16-21H2,3-4H3
InChIKeyAEVIGKQGNXQNPA-UHFFFAOYSA-N
XLogP5.70
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-(4-acetyloxyphenyl)-4-[bis[(4-acetyloxyphenyl)methoxy]phosphorylmethyl]-5-oxohexanoic acid
CID 140802825
(4-acetyloxyphenyl)methoxy-methylphosphinic acid
CID 14959132
4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid
CID 118895962
5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate
CID 69143601
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281
tert-butyl-[[4-[[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]carbamoyloxy]phenyl]methoxy]-ethylsulfanium
CID 163789922
(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
CID 15552005
(4-acetyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinic acid
CID 10086206
(4-methylphenyl) acetate;zinc
CID 159589232
(4-ethenylphenyl) acetate;(4-ethenylphenyl)methyl acetate
CID 158634660
[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate
CID 71308491
[4-[(4-methylphenyl)methylcarbamoyl]phenyl] acetate
CID 854746

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate (CID 130310759) is bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate is C=CCOC(=O)CCC(CP(=O)(OCc1ccc(C)cc1)OCc1ccc(OC(C)=O)cc1)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate?
The InChIKey is AEVIGKQGNXQNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35O9P/c1-5-17-34-28(31)16-13-26(29(32)35-18-6-2)21-39(33,36-19-24-9-7-22(3)8-10-24)37-20-25-11-14-27(15-12-25)38-23(4)30/h5-12,14-15,26H,1-2,13,16-21H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate?
bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate has a molecular weight of 558.56 g/mol, XLogP of 5.70, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate is sourced from PubChem (CID 130310759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).