tert-butyl 2-(2-formylcyclopenten-1-yl)acetate

C12H18O3 — CID 14088604

IUPACtert-butyl 2-(2-formylcyclopenten-1-yl)acetate
SMILESCC(C)(C)OC(=O)CC1=C(C=O)CCC1
InChIInChI=1S/C12H18O3/c1-12(2,3)15-11(14)7-9-5-4-6-10(9)8-13/h8H,4-7H2,1-3H3
InChIKeyWGEDAQYXDZYWKB-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.40
Rot. Bonds3

About tert-butyl 2-(2-formylcyclopenten-1-yl)acetate

tert-butyl 2-(2-formylcyclopenten-1-yl)acetate (PubChem CID 14088604) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is tert-butyl 2-(2-formylcyclopenten-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-formylcyclopenten-1-yl)acetate
PubChem CID14088604
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nametert-butyl 2-(2-formylcyclopenten-1-yl)acetate
SMILESCC(C)(C)OC(=O)CC1=C(C=O)CCC1
InChIInChI=1S/C12H18O3/c1-12(2,3)15-11(14)7-9-5-4-6-10(9)8-13/h8H,4-7H2,1-3H3
InChIKeyWGEDAQYXDZYWKB-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-cyclobutylideneacetate;formic acid
CID 162050243
tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate
CID 141145832
tert-butyl 4-methylpent-3-enoate
CID 71382991
tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
CID 159057903
tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate
CID 118560566
tert-butyl hex-3-enoate
CID 147801366
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581
tert-butyl (E)-5-oxohex-3-enoate
CID 102126041
tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate
CID 137443337
tert-butyl 2-(1,2,3,4,7,8-hexahydroazocin-6-yl)acetate
CID 163455770
tert-butyl 2-(5-formylpyridazin-3-yl)acetate
CID 163497865
tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate
CID 116687281

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-formylcyclopenten-1-yl)acetate?
The IUPAC name of tert-butyl 2-(2-formylcyclopenten-1-yl)acetate (CID 14088604) is tert-butyl 2-(2-formylcyclopenten-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-formylcyclopenten-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-formylcyclopenten-1-yl)acetate is CC(C)(C)OC(=O)CC1=C(C=O)CCC1.
What is the InChIKey of tert-butyl 2-(2-formylcyclopenten-1-yl)acetate?
The InChIKey is WGEDAQYXDZYWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2,3)15-11(14)7-9-5-4-6-10(9)8-13/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(2-formylcyclopenten-1-yl)acetate?
tert-butyl 2-(2-formylcyclopenten-1-yl)acetate has a molecular weight of 210.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-formylcyclopenten-1-yl)acetate is sourced from PubChem (CID 14088604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).