1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate

C53H84O14 — CID 139983551

IUPAC1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)COc1c(OCCC)c(OCCC)c(C(C)(C)c2c(OCCC)c(OCCC)c(OCC(C)OC(=O)C(=C)C)c(OCCC)c2OCCC)c(OCCC)c1OCCC
InChIInChI=1S/C53H84O14/c1-17-25-56-41-39(42(57-26-18-2)46(61-30-22-6)49(45(41)60-29-21-5)64-33-37(13)66-51(54)35(9)10)53(15,16)40-43(58-27-19-3)47(62-31-23-7)50(65-34-38(14)67-52(55)36(11)12)48(63-32-24-8)44(40)59-28-20-4/h37-38H,9,11,17-34H2,1-8,10,12-16H3
InChIKeyPZUZOQPJKQGODE-UHFFFAOYSA-N
MW945.24 g/mol
LogP12.10
Rot. Bonds36

About 1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate

1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate (PubChem CID 139983551) has the molecular formula C53H84O14 and a molecular weight of 945.24 g/mol. Its IUPAC name is 1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate
PubChem CID139983551
Molecular FormulaC53H84O14
Molecular Weight945.24 g/mol
Exact Mass944.59
IUPAC Name1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)COc1c(OCCC)c(OCCC)c(C(C)(C)c2c(OCCC)c(OCCC)c(OCC(C)OC(=O)C(=C)C)c(OCCC)c2OCCC)c(OCCC)c1OCCC
InChIInChI=1S/C53H84O14/c1-17-25-56-41-39(42(57-26-18-2)46(61-30-22-6)49(45(41)60-29-21-5)64-33-37(13)66-51(54)35(9)10)53(15,16)40-43(58-27-19-3)47(62-31-23-7)50(65-34-38(14)67-52(55)36(11)12)48(63-32-24-8)44(40)59-28-20-4/h37-38H,9,11,17-34H2,1-8,10,12-16H3
InChIKeyPZUZOQPJKQGODE-UHFFFAOYSA-N
XLogP12.10
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.24
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[2,3,5,6-tetraethoxy-4-[2-[2,3,5,6-tetraethoxy-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22590229
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
1-[1-[1-[1-[1-[1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 22918055
1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-3-[(Z)-prop-1-enyl]phenyl]propan-2-yl]-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl 2-methylprop-2-enoate
CID 70493580
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
2-(2-methylprop-2-enoyloxy)propoxyazanium chloride
CID 19386098
1-[1-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 56999639
1-[bis[2-(2-methylprop-2-enoyloxy)propoxy]phosphanyloxy]propan-2-yl 2-methylprop-2-enoate
CID 139653960
2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108
1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 19734689
bis(ethane-1,2-diol);ethene;2-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate
CID 173326702
1-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 87844195

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate (CID 139983551) is 1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)COc1c(OCCC)c(OCCC)c(C(C)(C)c2c(OCCC)c(OCCC)c(OCC(C)OC(=O)C(=C)C)c(OCCC)c2OCCC)c(OCCC)c1OCCC.
What is the InChIKey of 1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is PZUZOQPJKQGODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84O14/c1-17-25-56-41-39(42(57-26-18-2)46(61-30-22-6)49(45(41)60-29-21-5)64-33-37(13)66-51(54)35(9)10)53(15,16)40-43(58-27-19-3)47(62-31-23-7)50(65-34-38(14)67-52(55)36(11)12)48(63-32-24-8)44(40)59-28-20-4/h37-38H,9,11,17-34H2,1-8,10,12-16H3.
What are the key properties of 1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate?
1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 945.24 g/mol, XLogP of 12.10, 36 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-2,3,5,6-tetrapropoxyphenyl]propan-2-yl]-2,3,5,6-tetrapropoxyphenoxy]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 139983551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).