(3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate

C18H30O3 — CID 71004713

IUPAC(3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC12CC3CC(C)(CC(O)(C3)C1)C2
InChIInChI=1S/C18H30O3/c1-5-15(2,3)14(19)21-12-17-7-13-6-16(4,9-17)10-18(20,8-13)11-17/h13,20H,5-12H2,1-4H3
InChIKeyOHRDJZJSOXKZAV-UHFFFAOYSA-N
MW294.43 g/mol
LogP3.69
Rot. Bonds4

About (3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate

(3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate (PubChem CID 71004713) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is (3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate
PubChem CID71004713
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name(3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC12CC3CC(C)(CC(O)(C3)C1)C2
InChIInChI=1S/C18H30O3/c1-5-15(2,3)14(19)21-12-17-7-13-6-16(4,9-17)10-18(20,8-13)11-17/h13,20H,5-12H2,1-4H3
InChIKeyOHRDJZJSOXKZAV-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599
(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
CID 129121521
(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 59229073
2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87157588
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 121337000
(1R,3S)-5-methyladamantane-1,3-diol
CID 55250245
[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59547558
(3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate
CID 141258730
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate (CID 71004713) is (3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC12CC3CC(C)(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate?
The InChIKey is OHRDJZJSOXKZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-5-15(2,3)14(19)21-12-17-7-13-6-16(4,9-17)10-18(20,8-13)11-17/h13,20H,5-12H2,1-4H3.
What are the key properties of (3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate?
(3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate has a molecular weight of 294.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 71004713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).