4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate

C27H34O4 — CID 91725429

IUPAC4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C27H34O4/c1-2-3-4-5-6-7-8-9-15-22-30-26(28)20-21-27(29)31-25-19-14-13-18-24(25)23-16-11-10-12-17-23/h10-14,16-21H,2-9,15,22H2,1H3/b21-20+
InChIKeyQAVVPDIENASAHF-QZQOTICOSA-N
MW422.57 g/mol
LogP6.89
Rot. Bonds14

About 4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate

4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate (PubChem CID 91725429) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
PubChem CID91725429
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C27H34O4/c1-2-3-4-5-6-7-8-9-15-22-30-26(28)20-21-27(29)31-25-19-14-13-18-24(25)23-16-11-10-12-17-23/h10-14,16-21H,2-9,15,22H2,1H3/b21-20+
InChIKeyQAVVPDIENASAHF-QZQOTICOSA-N
XLogP6.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.89
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

hexyl (2-phenylphenyl) carbonate
CID 67180373
bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate
CID 118941078
4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725252
1-O-hexyl 4-O-(2-propylphenyl) (E)-but-2-enedioate
CID 91728031
1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
CID 91715113
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692
4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91715112
hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate
CID 174935978
4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694989
1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate
CID 91722359
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate (CID 91725429) is 4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate is CCCCCCCCCCCOC(=O)/C=C/C(=O)Oc1ccccc1-c1ccccc1.
What is the InChIKey of 4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate?
The InChIKey is QAVVPDIENASAHF-QZQOTICOSA-N. The full InChI is InChI=1S/C27H34O4/c1-2-3-4-5-6-7-8-9-15-22-30-26(28)20-21-27(29)31-25-19-14-13-18-24(25)23-16-11-10-12-17-23/h10-14,16-21H,2-9,15,22H2,1H3/b21-20+.
What are the key properties of 4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate?
4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate has a molecular weight of 422.57 g/mol, XLogP of 6.89, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate is sourced from PubChem (CID 91725429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).