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

C30H34O6 — CID 46830623

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESCCCOC(=O)OCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34O6/c1-2-11-34-29(33)36-19-35-27-9-8-25(24-6-3-20(4-7-24)5-10-28(31)32)15-26(27)30-16-21-12-22(17-30)14-23(13-21)18-30/h3-10,15,21-23H,2,11-14,16-19H2,1H3,(H,31,32)/b10-5+
InChIKeyWSCSPELWWVVDAJ-BJMVGYQFSA-N
MW490.60 g/mol
LogP6.82
Rot. Bonds9

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

(E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 46830623) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID46830623
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESCCCOC(=O)OCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H34O6/c1-2-11-34-29(33)36-19-35-27-9-8-25(24-6-3-20(4-7-24)5-10-28(31)32)15-26(27)30-16-21-12-22(17-30)14-23(13-21)18-30/h3-10,15,21-23H,2,11-14,16-19H2,1H3,(H,31,32)/b10-5+
InChIKeyWSCSPELWWVVDAJ-BJMVGYQFSA-N
XLogP6.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid (CID 46830623) is (E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid is CCCOC(=O)OCOc1ccc(-c2ccc(/C=C/C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is WSCSPELWWVVDAJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C30H34O6/c1-2-11-34-29(33)36-19-35-27-9-8-25(24-6-3-20(4-7-24)5-10-28(31)32)15-26(27)30-16-21-12-22(17-30)14-23(13-21)18-30/h3-10,15,21-23H,2,11-14,16-19H2,1H3,(H,31,32)/b10-5+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 490.60 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 46830623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).