(E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one

C22H26O3 — CID 158264300

IUPAC(E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/C(C)=O)c(O)c1
InChIInChI=1S/C22H26O3/c1-13(23)3-4-16-5-6-17(12-20(16)24)22(25-2)21-18-8-14-7-15(10-18)11-19(21)9-14/h3-6,12,14-15,18-19,24H,7-11H2,1-2H3/b4-3+,22-21-
InChIKeyUGNADOSKXOUUBA-YZMYVKQFSA-N
MW338.45 g/mol
LogP4.81
Rot. Bonds4

About (E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one

(E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one (PubChem CID 158264300) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one
PubChem CID158264300
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/C(C)=O)c(O)c1
InChIInChI=1S/C22H26O3/c1-13(23)3-4-16-5-6-17(12-20(16)24)22(25-2)21-18-8-14-7-15(10-18)11-19(21)9-14/h3-6,12,14-15,18-19,24H,7-11H2,1-2H3/b4-3+,22-21-
InChIKeyUGNADOSKXOUUBA-YZMYVKQFSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one (CID 158264300) is (E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one is COC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/C(C)=O)c(O)c1.
What is the InChIKey of (E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one?
The InChIKey is UGNADOSKXOUUBA-YZMYVKQFSA-N. The full InChI is InChI=1S/C22H26O3/c1-13(23)3-4-16-5-6-17(12-20(16)24)22(25-2)21-18-8-14-7-15(10-18)11-19(21)9-14/h3-6,12,14-15,18-19,24H,7-11H2,1-2H3/b4-3+,22-21-.
What are the key properties of (E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one?
(E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one has a molecular weight of 338.45 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-adamantylidene(methoxy)methyl]-2-hydroxyphenyl]but-3-en-2-one is sourced from PubChem (CID 158264300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).