[1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate

C14H18O3 — CID 140988348

IUPAC[1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C=O)(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C14H18O3/c1-11(16)17-14(10-15,12-6-2-3-7-12)13-8-4-5-9-13/h6,8,10H,2-5,7,9H2,1H3
InChIKeyDFMYXUQFXXOTHR-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.71
Rot. Bonds4

About [1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate

[1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate (PubChem CID 140988348) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is [1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate
PubChem CID140988348
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name[1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C=O)(C1=CCCC1)C1=CCCC1
InChIInChI=1S/C14H18O3/c1-11(16)17-14(10-15,12-6-2-3-7-12)13-8-4-5-9-13/h6,8,10H,2-5,7,9H2,1H3
InChIKeyDFMYXUQFXXOTHR-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-7-methoxy-3,7-dimethyl-6-oxooct-2-enyl] acetate
CID 12884535
[(E)-5-[(2S)-3-formyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
CID 134859316
2-Butyl-1-ethoxycycloprop-2-ene-1-carbaldehyde
CID 18348268
[1,1-Di(cyclopenten-1-yl)-2-oxoethyl] prop-2-enoate
CID 21269453
1-Oxopropan-2-yl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
CID 54229422
2-Oxoethyl 2-[di(cyclopenten-1-yl)methyl]prop-2-enoate
CID 54296843
[1,1-Di(cyclopenten-1-yl)-2-oxopropyl] prop-2-enoate
CID 67938467
[1,1-Di(cyclopenten-1-yl)-2-methyl-3-oxopropyl] prop-2-enoate
CID 88522629
[1,1-Di(cyclopenten-1-yl)-3-oxopropyl] prop-2-enoate
CID 88522712
[2-oxo-1-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate
CID 123623239
[1,1-Di(cyclopenten-1-yl)-2-oxoethyl] 2-methylprop-2-enoate
CID 140988349
2,2-Di(cyclopenten-1-yl)-2-(2-hydroxyethoxy)acetaldehyde
CID 140988351

Frequently Asked Questions

What is the IUPAC name of [1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate?
The IUPAC name of [1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate (CID 140988348) is [1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate?
The canonical SMILES for [1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate is CC(=O)OC(C=O)(C1=CCCC1)C1=CCCC1.
What is the InChIKey of [1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate?
The InChIKey is DFMYXUQFXXOTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(16)17-14(10-15,12-6-2-3-7-12)13-8-4-5-9-13/h6,8,10H,2-5,7,9H2,1H3.
What are the key properties of [1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate?
[1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate has a molecular weight of 234.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-di(cyclopenten-1-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 140988348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).