(E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid

C37H54N2O8 — CID 11308293

IUPAC(E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)=CCCC(C)CCOC(=O)CCC(=O)Nc1cc(/C=C/C(=O)O)cc(NC(=O)CCC(=O)OCCC(C)CCC=C(C)C)c1
InChIInChI=1S/C37H54N2O8/c1-26(2)9-7-11-28(5)19-21-46-36(44)17-14-33(40)38-31-23-30(13-16-35(42)43)24-32(25-31)39-34(41)15-18-37(45)47-22-20-29(6)12-8-10-27(3)4/h9-10,13,16,23-25,28-29H,7-8,11-12,14-15,17-22H2,1-6H3,(H,38,40)(H,39,41)(H,42,43)/b16-13+
InChIKeyAZQFAYOOJCHTDQ-DTQAZKPQSA-N
MW654.85 g/mol
LogP7.85
Rot. Bonds22

About (E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 11308293) has the molecular formula C37H54N2O8 and a molecular weight of 654.85 g/mol. Its IUPAC name is (E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID11308293
Molecular FormulaC37H54N2O8
Molecular Weight654.85 g/mol
Exact Mass654.39
IUPAC Name(E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)=CCCC(C)CCOC(=O)CCC(=O)Nc1cc(/C=C/C(=O)O)cc(NC(=O)CCC(=O)OCCC(C)CCC=C(C)C)c1
InChIInChI=1S/C37H54N2O8/c1-26(2)9-7-11-28(5)19-21-46-36(44)17-14-33(40)38-31-23-30(13-16-35(42)43)24-32(25-31)39-34(41)15-18-37(45)47-22-20-29(6)12-8-10-27(3)4/h9-10,13,16,23-25,28-29H,7-8,11-12,14-15,17-22H2,1-6H3,(H,38,40)(H,39,41)(H,42,43)/b16-13+
InChIKeyAZQFAYOOJCHTDQ-DTQAZKPQSA-N
XLogP7.85
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid (CID 11308293) is (E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid is CC(C)=CCCC(C)CCOC(=O)CCC(=O)Nc1cc(/C=C/C(=O)O)cc(NC(=O)CCC(=O)OCCC(C)CCC=C(C)C)c1.
What is the InChIKey of (E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is AZQFAYOOJCHTDQ-DTQAZKPQSA-N. The full InChI is InChI=1S/C37H54N2O8/c1-26(2)9-7-11-28(5)19-21-46-36(44)17-14-33(40)38-31-23-30(13-16-35(42)43)24-32(25-31)39-34(41)15-18-37(45)47-22-20-29(6)12-8-10-27(3)4/h9-10,13,16,23-25,28-29H,7-8,11-12,14-15,17-22H2,1-6H3,(H,38,40)(H,39,41)(H,42,43)/b16-13+.
What are the key properties of (E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 654.85 g/mol, XLogP of 7.85, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis[[4-(3,7-dimethyloct-6-enoxy)-4-oxobutanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11308293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).