pent-1-en-2-yl benzoate

C12H14O2 — CID 13444592

IUPACpent-1-en-2-yl benzoate
SMILESC=C(CCC)OC(=O)c1ccccc1
InChIInChI=1S/C12H14O2/c1-3-7-10(2)14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7H2,1H3
InChIKeyMTKYYYXYVSSCPZ-UHFFFAOYSA-N
MW190.24 g/mol
LogP3.16
Rot. Bonds4

About pent-1-en-2-yl benzoate

pent-1-en-2-yl benzoate (PubChem CID 13444592) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is pent-1-en-2-yl benzoate.

Molecular Properties

Compound Namepent-1-en-2-yl benzoate
PubChem CID13444592
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Namepent-1-en-2-yl benzoate
SMILESC=C(CCC)OC(=O)c1ccccc1
InChIInChI=1S/C12H14O2/c1-3-7-10(2)14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7H2,1H3
InChIKeyMTKYYYXYVSSCPZ-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pent-1-en-2-yl benzoate?
The IUPAC name of pent-1-en-2-yl benzoate (CID 13444592) is pent-1-en-2-yl benzoate.
What is the SMILES notation for pent-1-en-2-yl benzoate?
The canonical SMILES for pent-1-en-2-yl benzoate is C=C(CCC)OC(=O)c1ccccc1.
What is the InChIKey of pent-1-en-2-yl benzoate?
The InChIKey is MTKYYYXYVSSCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-7-10(2)14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of pent-1-en-2-yl benzoate?
pent-1-en-2-yl benzoate has a molecular weight of 190.24 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-en-2-yl benzoate is sourced from PubChem (CID 13444592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).