tert-butyl 3-(1-hydroxycyclopentyl)propanoate

C12H22O3 — CID 11106736

IUPACtert-butyl 3-(1-hydroxycyclopentyl)propanoate
SMILESCC(C)(C)OC(=O)CCC1(O)CCCC1
InChIInChI=1S/C12H22O3/c1-11(2,3)15-10(13)6-9-12(14)7-4-5-8-12/h14H,4-9H2,1-3H3
InChIKeyVGGCYGMSSVSSLP-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.41
Rot. Bonds3

About tert-butyl 3-(1-hydroxycyclopentyl)propanoate

tert-butyl 3-(1-hydroxycyclopentyl)propanoate (PubChem CID 11106736) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is tert-butyl 3-(1-hydroxycyclopentyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1-hydroxycyclopentyl)propanoate
PubChem CID11106736
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nametert-butyl 3-(1-hydroxycyclopentyl)propanoate
SMILESCC(C)(C)OC(=O)CCC1(O)CCCC1
InChIInChI=1S/C12H22O3/c1-11(2,3)15-10(13)6-9-12(14)7-4-5-8-12/h14H,4-9H2,1-3H3
InChIKeyVGGCYGMSSVSSLP-UHFFFAOYSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dihydrojasmone lactone
CID 285097
4,4-DIBUTYL-gamma-BUTYROLACTONE
CID 10608036
2(3H)-Furanone, 5-butyldihydro-5-methyl-
CID 98474
4,10-Dihydroxy-10-methyl-dodecan-4-olide
CID 25198820
5-Butyl-5-ethyldihydrofuran-2(3H)-one
CID 109209
Dihydro-5-methyl-5-pentylfuran-2(3H)-one
CID 103702
rac-(1R,2R)-2-[(tert-butoxy)carbonyl]cyclopentane-1-carboxylic acid
CID 165982810
rac-tert-butyl (1R,2R)-2-(hydroxymethyl)cyclopentane-1-carboxylate
CID 177798374
2-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]acetic acid
CID 101625410
(R)-(+)-2-Butylbutanedioic acid 4-tert-butyl ester
CID 10728170
tert-Butyl cyclopentylacetate
CID 10797592
(r)-4-(Tert-butoxy)-2-cyclopentyl-4-oxobutanoic acid
CID 70254387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-hydroxycyclopentyl)propanoate?
The IUPAC name of tert-butyl 3-(1-hydroxycyclopentyl)propanoate (CID 11106736) is tert-butyl 3-(1-hydroxycyclopentyl)propanoate.
What is the SMILES notation for tert-butyl 3-(1-hydroxycyclopentyl)propanoate?
The canonical SMILES for tert-butyl 3-(1-hydroxycyclopentyl)propanoate is CC(C)(C)OC(=O)CCC1(O)CCCC1.
What is the InChIKey of tert-butyl 3-(1-hydroxycyclopentyl)propanoate?
The InChIKey is VGGCYGMSSVSSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-11(2,3)15-10(13)6-9-12(14)7-4-5-8-12/h14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(1-hydroxycyclopentyl)propanoate?
tert-butyl 3-(1-hydroxycyclopentyl)propanoate has a molecular weight of 214.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-hydroxycyclopentyl)propanoate is sourced from PubChem (CID 11106736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).