(E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid

C36H46O4 — CID 57393999

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H46O4/c1-2-3-4-5-6-7-8-9-10-35(39)40-33-17-16-31(30-14-11-26(12-15-30)13-18-34(37)38)22-32(33)36-23-27-19-28(24-36)21-29(20-27)25-36/h11-18,22,27-29H,2-10,19-21,23-25H2,1H3,(H,37,38)/b18-13+
InChIKeyUAJDYDWLAZNPGL-QGOAFFKASA-N
MW542.76 g/mol
LogP9.36
Rot. Bonds14

About (E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid (PubChem CID 57393999) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid
PubChem CID57393999
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid
SMILESCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H46O4/c1-2-3-4-5-6-7-8-9-10-35(39)40-33-17-16-31(30-14-11-26(12-15-30)13-18-34(37)38)22-32(33)36-23-27-19-28(24-36)21-29(20-27)25-36/h11-18,22,27-29H,2-10,19-21,23-25H2,1H3,(H,37,38)/b18-13+
InChIKeyUAJDYDWLAZNPGL-QGOAFFKASA-N
XLogP9.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid (CID 57393999) is (E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid is CCCCCCCCCCC(=O)Oc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid?
The InChIKey is UAJDYDWLAZNPGL-QGOAFFKASA-N. The full InChI is InChI=1S/C36H46O4/c1-2-3-4-5-6-7-8-9-10-35(39)40-33-17-16-31(30-14-11-26(12-15-30)13-18-34(37)38)22-32(33)36-23-27-19-28(24-36)21-29(20-27)25-36/h11-18,22,27-29H,2-10,19-21,23-25H2,1H3,(H,37,38)/b18-13+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid has a molecular weight of 542.76 g/mol, XLogP of 9.36, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 57393999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).