(1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate

C18H30O4 — CID 163671710

IUPAC(1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate
SMILESCC(C)(C)C(C)(C)C(=O)OC1C2CC3CC(O)(C2)CC1(O)C3
InChIInChI=1S/C18H30O4/c1-15(2,3)16(4,5)14(19)22-13-12-6-11-7-17(20,9-12)10-18(13,21)8-11/h11-13,20-21H,6-10H2,1-5H3
InChIKeyJDCXOOJMCDVYCT-UHFFFAOYSA-N
MW310.43 g/mol
LogP2.66
Rot. Bonds2

About (1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate

(1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate (PubChem CID 163671710) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate.

Molecular Properties

Compound Name(1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate
PubChem CID163671710
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate
SMILESCC(C)(C)C(C)(C)C(=O)OC1C2CC3CC(O)(C2)CC1(O)C3
InChIInChI=1S/C18H30O4/c1-15(2,3)16(4,5)14(19)22-13-12-6-11-7-17(20,9-12)10-18(13,21)8-11/h11-13,20-21H,6-10H2,1-5H3
InChIKeyJDCXOOJMCDVYCT-UHFFFAOYSA-N
XLogP2.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate?
The IUPAC name of (1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate (CID 163671710) is (1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate.
What is the SMILES notation for (1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate?
The canonical SMILES for (1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate is CC(C)(C)C(C)(C)C(=O)OC1C2CC3CC(O)(C2)CC1(O)C3.
What is the InChIKey of (1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate?
The InChIKey is JDCXOOJMCDVYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-15(2,3)16(4,5)14(19)22-13-12-6-11-7-17(20,9-12)10-18(13,21)8-11/h11-13,20-21H,6-10H2,1-5H3.
What are the key properties of (1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate?
(1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate has a molecular weight of 310.43 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dihydroxy-2-adamantyl) 2,2,3,3-tetramethylbutanoate is sourced from PubChem (CID 163671710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).