2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate

C35H46O9 — CID 142098798

IUPAC2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(C)(CCC(=O)OCCOCCCC)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C35H46O9/c1-7-8-19-39-20-21-42-32(36)17-18-35(6,28-9-13-30(14-10-28)40-22-24-43-33(37)26(2)3)29-11-15-31(16-12-29)41-23-25-44-34(38)27(4)5/h9-16H,2,4,7-8,17-25H2,1,3,5-6H3
InChIKeyVRPBARKMLQCKOX-UHFFFAOYSA-N
MW610.74 g/mol
LogP6.13
Rot. Bonds21

About 2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate

2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate (PubChem CID 142098798) has the molecular formula C35H46O9 and a molecular weight of 610.74 g/mol. Its IUPAC name is 2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate.

Molecular Properties

Compound Name2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate
PubChem CID142098798
Molecular FormulaC35H46O9
Molecular Weight610.74 g/mol
Exact Mass610.31
IUPAC Name2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(C)(CCC(=O)OCCOCCCC)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C35H46O9/c1-7-8-19-39-20-21-42-32(36)17-18-35(6,28-9-13-30(14-10-28)40-22-24-43-33(37)26(2)3)29-11-15-31(16-12-29)41-23-25-44-34(38)27(4)5/h9-16H,2,4,7-8,17-25H2,1,3,5-6H3
InChIKeyVRPBARKMLQCKOX-UHFFFAOYSA-N
XLogP6.13
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate
CID 59156117
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 138664730
[4-(2-butoxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 70189318
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22247396
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-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-[4-[6-dimethylstibanyl-2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]hexan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate;2-methyl-2-propan-2-yloxypropane
CID 142098800
2-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102117026
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate?
The IUPAC name of 2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate (CID 142098798) is 2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate.
What is the SMILES notation for 2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate?
The canonical SMILES for 2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate is C=C(C)C(=O)OCCOc1ccc(C(C)(CCC(=O)OCCOCCCC)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate?
The InChIKey is VRPBARKMLQCKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O9/c1-7-8-19-39-20-21-42-32(36)17-18-35(6,28-9-13-30(14-10-28)40-22-24-43-33(37)26(2)3)29-11-15-31(16-12-29)41-23-25-44-34(38)27(4)5/h9-16H,2,4,7-8,17-25H2,1,3,5-6H3.
What are the key properties of 2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate?
2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate has a molecular weight of 610.74 g/mol, XLogP of 6.13, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoate is sourced from PubChem (CID 142098798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).