(1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate

C19H34O4 — CID 134460944

IUPAC(1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate
SMILESCCC(C)(CC(C)C)C(=O)OC1(C)CC2(O)CCCC(O)(C2)C1
InChIInChI=1S/C19H34O4/c1-6-16(4,10-14(2)3)15(20)23-17(5)11-18(21)8-7-9-19(22,12-17)13-18/h14,21-22H,6-13H2,1-5H3
InChIKeyULXSUVACBPOHAD-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.58
Rot. Bonds5

About (1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate

(1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate (PubChem CID 134460944) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name(1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate
PubChem CID134460944
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate
SMILESCCC(C)(CC(C)C)C(=O)OC1(C)CC2(O)CCCC(O)(C2)C1
InChIInChI=1S/C19H34O4/c1-6-16(4,10-14(2)3)15(20)23-17(5)11-18(21)8-7-9-19(22,12-17)13-18/h14,21-22H,6-13H2,1-5H3
InChIKeyULXSUVACBPOHAD-UHFFFAOYSA-N
XLogP3.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate?
The IUPAC name of (1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate (CID 134460944) is (1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate.
What is the SMILES notation for (1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate?
The canonical SMILES for (1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate is CCC(C)(CC(C)C)C(=O)OC1(C)CC2(O)CCCC(O)(C2)C1.
What is the InChIKey of (1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate?
The InChIKey is ULXSUVACBPOHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-6-16(4,10-14(2)3)15(20)23-17(5)11-18(21)8-7-9-19(22,12-17)13-18/h14,21-22H,6-13H2,1-5H3.
What are the key properties of (1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate?
(1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate has a molecular weight of 326.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate is sourced from PubChem (CID 134460944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).