formic acid;prop-2-enyl benzoate

C11H12O4 — CID 174813743

IUPACformic acid;prop-2-enyl benzoate
SMILESC=CCOC(=O)c1ccccc1.O=CO
InChIInChI=1S/C10H10O2.CH2O2/c1-2-8-12-10(11)9-6-4-3-5-7-9;2-1-3/h2-7H,1,8H2;1H,(H,2,3)
InChIKeyIHCPNHUMPUZFKO-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.73
Rot. Bonds3

About formic acid;prop-2-enyl benzoate

formic acid;prop-2-enyl benzoate (PubChem CID 174813743) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is formic acid;prop-2-enyl benzoate.

Molecular Properties

Compound Nameformic acid;prop-2-enyl benzoate
PubChem CID174813743
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Nameformic acid;prop-2-enyl benzoate
SMILESC=CCOC(=O)c1ccccc1.O=CO
InChIInChI=1S/C10H10O2.CH2O2/c1-2-8-12-10(11)9-6-4-3-5-7-9;2-1-3/h2-7H,1,8H2;1H,(H,2,3)
InChIKeyIHCPNHUMPUZFKO-UHFFFAOYSA-N
XLogP1.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
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

benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
prop-2-enyl 3-phenylbenzoate
CID 22594829
sodium;hydride;2-oxoethyl benzoate
CID 173453150
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
benzoyl benzenecarboperoxoate;prop-2-en-1-amine
CID 88605356
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of formic acid;prop-2-enyl benzoate?
The IUPAC name of formic acid;prop-2-enyl benzoate (CID 174813743) is formic acid;prop-2-enyl benzoate.
What is the SMILES notation for formic acid;prop-2-enyl benzoate?
The canonical SMILES for formic acid;prop-2-enyl benzoate is C=CCOC(=O)c1ccccc1.O=CO.
What is the InChIKey of formic acid;prop-2-enyl benzoate?
The InChIKey is IHCPNHUMPUZFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.CH2O2/c1-2-8-12-10(11)9-6-4-3-5-7-9;2-1-3/h2-7H,1,8H2;1H,(H,2,3).
What are the key properties of formic acid;prop-2-enyl benzoate?
formic acid;prop-2-enyl benzoate has a molecular weight of 208.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;prop-2-enyl benzoate is sourced from PubChem (CID 174813743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).