(Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one

C24H34O2 — CID 156675738

IUPAC(Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one
SMILESC/C(C(=O)C12CC3CC(CC(C3)C1)C2)=C(/O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34O2/c1-14(21(25)23-8-15-2-16(9-23)4-17(3-15)10-23)22(26)24-11-18-5-19(12-24)7-20(6-18)13-24/h15-20,25H,2-13H2,1H3/b21-14-
InChIKeyURQLUUUYOOTTHK-STZFKDTASA-N
MW354.53 g/mol
LogP5.82
Rot. Bonds3

About (Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one

(Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one (PubChem CID 156675738) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one
PubChem CID156675738
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name(Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one
SMILESC/C(C(=O)C12CC3CC(CC(C3)C1)C2)=C(/O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34O2/c1-14(21(25)23-8-15-2-16(9-23)4-17(3-15)10-23)22(26)24-11-18-5-19(12-24)7-20(6-18)13-24/h15-20,25H,2-13H2,1H3/b21-14-
InChIKeyURQLUUUYOOTTHK-STZFKDTASA-N
XLogP5.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

1-(1-adamantyl)-2-methylprop-2-en-1-one
CID 67607526
acetic acid;adamantane-1-carboxylic acid
CID 67530595
1-(1-adamantyl)ethylidenezirconium(2+)
CID 87775004
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid
CID 68549790
acetic acid;1-chloroadamantane
CID 175013443
2-(1-adamantyl)-3-hydroxyprop-2-enoic acid
CID 67249998
1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone
CID 10929489
adamantane-1-carboxamide
CID 21686
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
acetic acid;1-tert-butyladamantane
CID 66772325

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one?
The IUPAC name of (Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one (CID 156675738) is (Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one.
What is the SMILES notation for (Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one?
The canonical SMILES for (Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one is C/C(C(=O)C12CC3CC(CC(C3)C1)C2)=C(/O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one?
The InChIKey is URQLUUUYOOTTHK-STZFKDTASA-N. The full InChI is InChI=1S/C24H34O2/c1-14(21(25)23-8-15-2-16(9-23)4-17(3-15)10-23)22(26)24-11-18-5-19(12-24)7-20(6-18)13-24/h15-20,25H,2-13H2,1H3/b21-14-.
What are the key properties of (Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one?
(Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one has a molecular weight of 354.53 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one is sourced from PubChem (CID 156675738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).