11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate

C32H46O4 — CID 101004555

IUPAC11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(OCC(C)CC)cc2)cc1
InChIInChI=1S/C32H46O4/c1-5-27(4)25-36-31-21-17-29(18-22-31)28-15-19-30(20-16-28)34-23-13-11-9-7-6-8-10-12-14-24-35-32(33)26(2)3/h15-22,27H,2,5-14,23-25H2,1,3-4H3
InChIKeyXTDYSKUHFMHQHU-UHFFFAOYSA-N
MW494.72 g/mol
LogP8.79
Rot. Bonds19

About 11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate

11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate (PubChem CID 101004555) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is 11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate
PubChem CID101004555
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(OCC(C)CC)cc2)cc1
InChIInChI=1S/C32H46O4/c1-5-27(4)25-36-31-21-17-29(18-22-31)28-15-19-30(20-16-28)34-23-13-11-9-7-6-8-10-12-14-24-35-32(33)26(2)3/h15-22,27H,2,5-14,23-25H2,1,3-4H3
InChIKeyXTDYSKUHFMHQHU-UHFFFAOYSA-N
XLogP8.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100970143
3-[4-(4-butan-2-yloxyphenyl)phenoxy]propyl 2-methylprop-2-enoate
CID 20566717
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate
CID 59207320
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
2-[4-[4-(2-methylbutoxy)phenyl]phenoxy]ethyl prop-2-enoate
CID 20566726
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate?
The IUPAC name of 11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate (CID 101004555) is 11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate.
What is the SMILES notation for 11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate?
The canonical SMILES for 11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(OCC(C)CC)cc2)cc1.
What is the InChIKey of 11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate?
The InChIKey is XTDYSKUHFMHQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O4/c1-5-27(4)25-36-31-21-17-29(18-22-31)28-15-19-30(20-16-28)34-23-13-11-9-7-6-8-10-12-14-24-35-32(33)26(2)3/h15-22,27H,2,5-14,23-25H2,1,3-4H3.
What are the key properties of 11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate?
11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate has a molecular weight of 494.72 g/mol, XLogP of 8.79, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 101004555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).