1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate

C43H64O12 — CID 21217261

IUPAC1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)OC(CC)OC(C)OC(C)Oc1ccc(C(C)(C)c2ccc(OC(C)OC(C)OC(CC)OC(CC)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C43H64O12/c1-15-37(52-39(17-3)54-41(44)27(5)6)50-31(11)46-29(9)48-35-23-19-33(20-24-35)43(13,14)34-21-25-36(26-22-34)49-30(10)47-32(12)51-38(16-2)53-40(18-4)55-42(45)28(7)8/h19-26,29-32,37-40H,5,7,15-18H2,1-4,6,8-14H3
InChIKeyKLFKPHHXJSACSO-UHFFFAOYSA-N
MW772.97 g/mol
LogP9.44
Rot. Bonds26

About 1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate

1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate (PubChem CID 21217261) has the molecular formula C43H64O12 and a molecular weight of 772.97 g/mol. Its IUPAC name is 1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate
PubChem CID21217261
Molecular FormulaC43H64O12
Molecular Weight772.97 g/mol
Exact Mass772.44
IUPAC Name1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)OC(CC)OC(C)OC(C)Oc1ccc(C(C)(C)c2ccc(OC(C)OC(C)OC(CC)OC(CC)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C43H64O12/c1-15-37(52-39(17-3)54-41(44)27(5)6)50-31(11)46-29(9)48-35-23-19-33(20-24-35)43(13,14)34-21-25-36(26-22-34)49-30(10)47-32(12)51-38(16-2)53-40(18-4)55-42(45)28(7)8/h19-26,29-32,37-40H,5,7,15-18H2,1-4,6,8-14H3
InChIKeyKLFKPHHXJSACSO-UHFFFAOYSA-N
XLogP9.44
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.97
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate
CID 141012098
1-[4-[[4-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22602054
1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate
CID 140767993
1-[1-[4-[9-[4-[1-[1-(2-hydroxyprop-2-enoyloxy)propoxy]ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl 2-hydroxyprop-2-enoate
CID 68789393
2-[1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 176740802
[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 70129293
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 68830864
[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 170064878
1-(4-carbonochloridoylphenoxy)ethyl 2-methylprop-2-enoate
CID 19025994
1-(4-phenylphenoxy)ethyl 2-methylprop-2-enoate
CID 19828999
2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate
CID 101384598
2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 101011934

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate (CID 21217261) is 1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)OC(CC)OC(C)OC(C)Oc1ccc(C(C)(C)c2ccc(OC(C)OC(C)OC(CC)OC(CC)OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate?
The InChIKey is KLFKPHHXJSACSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O12/c1-15-37(52-39(17-3)54-41(44)27(5)6)50-31(11)46-29(9)48-35-23-19-33(20-24-35)43(13,14)34-21-25-36(26-22-34)49-30(10)47-32(12)51-38(16-2)53-40(18-4)55-42(45)28(7)8/h19-26,29-32,37-40H,5,7,15-18H2,1-4,6,8-14H3.
What are the key properties of 1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate?
1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate has a molecular weight of 772.97 g/mol, XLogP of 9.44, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 21217261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).