(3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate

C24H34O4 — CID 91565761

IUPAC(3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate
SMILESO=CC(CC12CC3CC(CC(C3)C1)C2)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H34O4/c25-13-20(12-22-5-15-1-16(6-22)3-17(2-15)7-22)21(26)28-24-10-18-4-19(11-24)9-23(27,8-18)14-24/h13,15-20,27H,1-12,14H2
InChIKeyCHHQZPYJIUHSGS-UHFFFAOYSA-N
MW386.53 g/mol
LogP4.03
Rot. Bonds5

About (3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate

(3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate (PubChem CID 91565761) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate
PubChem CID91565761
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name(3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate
SMILESO=CC(CC12CC3CC(CC(C3)C1)C2)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H34O4/c25-13-20(12-22-5-15-1-16(6-22)3-17(2-15)7-22)21(26)28-24-10-18-4-19(11-24)9-23(27,8-18)14-24/h13,15-20,27H,1-12,14H2
InChIKeyCHHQZPYJIUHSGS-UHFFFAOYSA-N
XLogP4.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 144531245
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate
CID 146177999
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370
[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2-chloroacetyl)oxyadamantane-1-carboxylate
CID 58264777
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate (CID 91565761) is (3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate is O=CC(CC12CC3CC(CC(C3)C1)C2)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate?
The InChIKey is CHHQZPYJIUHSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c25-13-20(12-22-5-15-1-16(6-22)3-17(2-15)7-22)21(26)28-24-10-18-4-19(11-24)9-23(27,8-18)14-24/h13,15-20,27H,1-12,14H2.
What are the key properties of (3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate?
(3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate has a molecular weight of 386.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate is sourced from PubChem (CID 91565761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).