(E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol

C20H26O2 — CID 19920603

IUPAC(E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol
SMILESCOc1ccc(C/C=C/O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H26O2/c1-22-18-5-4-17(3-2-6-21)19(10-18)20-11-14-7-15(12-20)9-16(8-14)13-20/h2,4-6,10,14-16,21H,3,7-9,11-13H2,1H3/b6-2+
InChIKeyUKIKWVLRPRFHMY-QHHAFSJGSA-N
MW298.43 g/mol
LogP4.78
Rot. Bonds4

About (E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol

(E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol (PubChem CID 19920603) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol.

Molecular Properties

Compound Name(E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol
PubChem CID19920603
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol
SMILESCOc1ccc(C/C=C/O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H26O2/c1-22-18-5-4-17(3-2-6-21)19(10-18)20-11-14-7-15(12-20)9-16(8-14)13-20/h2,4-6,10,14-16,21H,3,7-9,11-13H2,1H3/b6-2+
InChIKeyUKIKWVLRPRFHMY-QHHAFSJGSA-N
XLogP4.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol?
The IUPAC name of (E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol (CID 19920603) is (E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol.
What is the SMILES notation for (E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol?
The canonical SMILES for (E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol is COc1ccc(C/C=C/O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of (E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol?
The InChIKey is UKIKWVLRPRFHMY-QHHAFSJGSA-N. The full InChI is InChI=1S/C20H26O2/c1-22-18-5-4-17(3-2-6-21)19(10-18)20-11-14-7-15(12-20)9-16(8-14)13-20/h2,4-6,10,14-16,21H,3,7-9,11-13H2,1H3/b6-2+.
What are the key properties of (E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol?
(E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol has a molecular weight of 298.43 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-adamantyl)-4-methoxyphenyl]prop-1-en-1-ol is sourced from PubChem (CID 19920603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).