1-(cyclobutadienyl)propan-2-yl benzoate

C14H14O2 — CID 144691187

IUPAC1-(cyclobutadienyl)propan-2-yl benzoate
SMILESCC(CC1=CC=C1)OC(=O)c1ccccc1
InChIInChI=1S/C14H14O2/c1-11(10-12-6-5-7-12)16-14(15)13-8-3-2-4-9-13/h2-9,11H,10H2,1H3
InChIKeyAULMPTARKNMWEV-UHFFFAOYSA-N
MW214.26 g/mol
LogP3.12
Rot. Bonds4

About 1-(cyclobutadienyl)propan-2-yl benzoate

1-(cyclobutadienyl)propan-2-yl benzoate (PubChem CID 144691187) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-(cyclobutadienyl)propan-2-yl benzoate.

Molecular Properties

Compound Name1-(cyclobutadienyl)propan-2-yl benzoate
PubChem CID144691187
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name1-(cyclobutadienyl)propan-2-yl benzoate
SMILESCC(CC1=CC=C1)OC(=O)c1ccccc1
InChIInChI=1S/C14H14O2/c1-11(10-12-6-5-7-12)16-14(15)13-8-3-2-4-9-13/h2-9,11H,10H2,1H3
InChIKeyAULMPTARKNMWEV-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-phenoxypropan-2-yl benzoate
CID 59854364
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
4-(2-oxo-2-phenylacetyl)oxypentan-2-yl benzoate
CID 90416875
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
[(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate
CID 10082275
[(2R)-3,4-dideuterio-5-oxohexan-2-yl] benzoate
CID 10013804
5-benzoyloxyheptan-2-yl benzoate
CID 21302116

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutadienyl)propan-2-yl benzoate?
The IUPAC name of 1-(cyclobutadienyl)propan-2-yl benzoate (CID 144691187) is 1-(cyclobutadienyl)propan-2-yl benzoate.
What is the SMILES notation for 1-(cyclobutadienyl)propan-2-yl benzoate?
The canonical SMILES for 1-(cyclobutadienyl)propan-2-yl benzoate is CC(CC1=CC=C1)OC(=O)c1ccccc1.
What is the InChIKey of 1-(cyclobutadienyl)propan-2-yl benzoate?
The InChIKey is AULMPTARKNMWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-11(10-12-6-5-7-12)16-14(15)13-8-3-2-4-9-13/h2-9,11H,10H2,1H3.
What are the key properties of 1-(cyclobutadienyl)propan-2-yl benzoate?
1-(cyclobutadienyl)propan-2-yl benzoate has a molecular weight of 214.26 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutadienyl)propan-2-yl benzoate is sourced from PubChem (CID 144691187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).