(1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate

C13H22O4 — CID 141037725

IUPAC(1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1(C(C)(C)C)C(O)CCC1O
InChIInChI=1S/C13H22O4/c1-5-11(16)17-8-13(12(2,3)4)9(14)6-7-10(13)15/h5,9-10,14-15H,1,6-8H2,2-4H3
InChIKeyQFUFBWMBQJBMTD-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.26
Rot. Bonds3

About (1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate

(1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate (PubChem CID 141037725) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate.

Molecular Properties

Compound Name(1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate
PubChem CID141037725
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1(C(C)(C)C)C(O)CCC1O
InChIInChI=1S/C13H22O4/c1-5-11(16)17-8-13(12(2,3)4)9(14)6-7-10(13)15/h5,9-10,14-15H,1,6-8H2,2-4H3
InChIKeyQFUFBWMBQJBMTD-UHFFFAOYSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate
CID 68606821
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
(2,3-dimethyloxetan-2-yl)methyl prop-2-enoate
CID 174904859
[3-(1-adamantyl)-3-methylbutyl] prop-2-enoate
CID 174626200
(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate
CID 71325039
3,3-difluorobutyl prop-2-enoate
CID 139844098
[3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 172769604
(3-hydroxy-4-methylcyclohexyl)methyl prop-2-enoate
CID 58890213
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
oxetan-2-ylmethyl prop-2-enoate
CID 23067256
(1-pentylcyclobutyl)methyl prop-2-enoate
CID 141276106

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate?
The IUPAC name of (1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate (CID 141037725) is (1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate.
What is the SMILES notation for (1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate?
The canonical SMILES for (1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate is C=CC(=O)OCC1(C(C)(C)C)C(O)CCC1O.
What is the InChIKey of (1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate?
The InChIKey is QFUFBWMBQJBMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-11(16)17-8-13(12(2,3)4)9(14)6-7-10(13)15/h5,9-10,14-15H,1,6-8H2,2-4H3.
What are the key properties of (1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate?
(1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate is sourced from PubChem (CID 141037725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).