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

C29H34O5 — CID 57402738

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESCOCCOCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H34O5/c1-32-10-11-33-19-34-27-8-7-25(24-5-2-20(3-6-24)4-9-28(30)31)15-26(27)29-16-21-12-22(17-29)14-23(13-21)18-29/h2-9,15,21-23H,10-14,16-19H2,1H3,(H,30,31)/b9-4+
InChIKeyQTLSJUBWLJTGNQ-RUDMXATFSA-N
MW462.59 g/mol
LogP5.92
Rot. Bonds10

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

(E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 57402738) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID57402738
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESCOCCOCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H34O5/c1-32-10-11-33-19-34-27-8-7-25(24-5-2-20(3-6-24)4-9-28(30)31)15-26(27)29-16-21-12-22(17-29)14-23(13-21)18-29/h2-9,15,21-23H,10-14,16-19H2,1H3,(H,30,31)/b9-4+
InChIKeyQTLSJUBWLJTGNQ-RUDMXATFSA-N
XLogP5.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid (CID 57402738) is (E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid is COCCOCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is QTLSJUBWLJTGNQ-RUDMXATFSA-N. The full InChI is InChI=1S/C29H34O5/c1-32-10-11-33-19-34-27-8-7-25(24-5-2-20(3-6-24)4-9-28(30)31)15-26(27)29-16-21-12-22(17-29)14-23(13-21)18-29/h2-9,15,21-23H,10-14,16-19H2,1H3,(H,30,31)/b9-4+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 462.59 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 57402738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).