(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate

C20H34O4 — CID 21351488

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate
SMILESCCC1CC(CC(O)CC(=O)OC2(C)CC3CCC2C3)C(CC)O1
InChIInChI=1S/C20H34O4/c1-4-17-10-14(18(5-2)23-17)9-16(21)11-19(22)24-20(3)12-13-6-7-15(20)8-13/h13-18,21H,4-12H2,1-3H3
InChIKeyNFTHIALKTXPYRK-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.84
Rot. Bonds7

About (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate

(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate (PubChem CID 21351488) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate
PubChem CID21351488
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate
SMILESCCC1CC(CC(O)CC(=O)OC2(C)CC3CCC2C3)C(CC)O1
InChIInChI=1S/C20H34O4/c1-4-17-10-14(18(5-2)23-17)9-16(21)11-19(22)24-20(3)12-13-6-7-15(20)8-13/h13-18,21H,4-12H2,1-3H3
InChIKeyNFTHIALKTXPYRK-UHFFFAOYSA-N
XLogP3.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate with MolForge

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Related Compounds

(9-Hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2-fluoro-2-methylpropanoate
CID 58225682
tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate
CID 134862153
ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate
CID 155932652
2-[2,3-Dihydroxy-3-(2-hydroxypropyl)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 176472561
7-hydroxyhexahydro-2H-3,5-methanocyclopenta[b]furan-2-one
CID 12294494
(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336206
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336219
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 18336223
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336224
[2-Ethyl-7-(methoxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,4-dimethylcyclopentane-1-carboxylate
CID 20681893
2,2,4,6-Tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 20693873
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 2,5-diethyloxolane-3-carboxylate
CID 20743808

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate?
The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate (CID 21351488) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate.
What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate?
The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate is CCC1CC(CC(O)CC(=O)OC2(C)CC3CCC2C3)C(CC)O1.
What is the InChIKey of (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate?
The InChIKey is NFTHIALKTXPYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-4-17-10-14(18(5-2)23-17)9-16(21)11-19(22)24-20(3)12-13-6-7-15(20)8-13/h13-18,21H,4-12H2,1-3H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate?
(2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate has a molecular weight of 338.49 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxybutanoate is sourced from PubChem (CID 21351488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).