[(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate

C21H34O3 — CID 71187774

IUPAC[(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate
SMILESCC(C)=CC(C)(C(=O)OC12CC3C[C@H](CC(O)(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C21H34O3/c1-14(2)8-19(6,18(3,4)5)17(22)24-21-11-15-7-16(12-21)10-20(23,9-15)13-21/h8,15-16,23H,7,9-13H2,1-6H3/t15-,16?,19?,20?,21?/m1/s1
InChIKeyDUZUHOGCWDWTPO-AQOULHAZSA-N
MW334.50 g/mol
LogP4.63
Rot. Bonds3

About [(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate

[(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate (PubChem CID 71187774) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is [(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate.

Molecular Properties

Compound Name[(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate
PubChem CID71187774
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name[(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate
SMILESCC(C)=CC(C)(C(=O)OC12CC3C[C@H](CC(O)(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C21H34O3/c1-14(2)8-19(6,18(3,4)5)17(22)24-21-11-15-7-16(12-21)10-20(23,9-15)13-21/h8,15-16,23H,7,9-13H2,1-6H3/t15-,16?,19?,20?,21?/m1/s1
InChIKeyDUZUHOGCWDWTPO-AQOULHAZSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
CID 123813247
(3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 123755105
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 144531245
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 159328975
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296

Frequently Asked Questions

What is the IUPAC name of [(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate?
The IUPAC name of [(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate (CID 71187774) is [(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate.
What is the SMILES notation for [(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate?
The canonical SMILES for [(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate is CC(C)=CC(C)(C(=O)OC12CC3C[C@H](CC(O)(C3)C1)C2)C(C)(C)C.
What is the InChIKey of [(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate?
The InChIKey is DUZUHOGCWDWTPO-AQOULHAZSA-N. The full InChI is InChI=1S/C21H34O3/c1-14(2)8-19(6,18(3,4)5)17(22)24-21-11-15-7-16(12-21)10-20(23,9-15)13-21/h8,15-16,23H,7,9-13H2,1-6H3/t15-,16?,19?,20?,21?/m1/s1.
What are the key properties of [(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate?
[(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate has a molecular weight of 334.50 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate is sourced from PubChem (CID 71187774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).