benzylbenzene;prop-2-enyl formate

C17H18O2 — CID 174413200

IUPACbenzylbenzene;prop-2-enyl formate
SMILESC=CCOC=O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C4H6O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-3-6-4-5/h1-10H,11H2;2,4H,1,3H2
InChIKeySTKXEBGGMGQJBP-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.62
Rot. Bonds5

About benzylbenzene;prop-2-enyl formate

benzylbenzene;prop-2-enyl formate (PubChem CID 174413200) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is benzylbenzene;prop-2-enyl formate.

Molecular Properties

Compound Namebenzylbenzene;prop-2-enyl formate
PubChem CID174413200
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Namebenzylbenzene;prop-2-enyl formate
SMILESC=CCOC=O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C4H6O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-3-6-4-5/h1-10H,11H2;2,4H,1,3H2
InChIKeySTKXEBGGMGQJBP-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzylbenzene;diphenylmethanone;prop-2-enyl formate
CID 174817716
1,2-dichlorobenzene;prop-2-enyl formate
CID 174878144
copper;prop-2-enyl formate
CID 88526438
phenyl(113C)methylbenzene
CID 11194569
ethylbenzene;ethyl formate
CID 123765960
1-benzyl-4-ethenoxybenzene
CID 21364304
3-benzyl-4-prop-2-enoxybenzaldehyde
CID 130337135
benzylbenzene;methoxymethane
CID 161110966
1,4-bis(4-benzylphenyl)benzene
CID 58251041
benzylbenzene;hex-5-enoic acid
CID 70412455
[(E)-3-(4-phenylphenyl)prop-2-enyl] formate
CID 140827492
potassium;benzylbenzene;hydride
CID 173011788

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;prop-2-enyl formate?
The IUPAC name of benzylbenzene;prop-2-enyl formate (CID 174413200) is benzylbenzene;prop-2-enyl formate.
What is the SMILES notation for benzylbenzene;prop-2-enyl formate?
The canonical SMILES for benzylbenzene;prop-2-enyl formate is C=CCOC=O.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;prop-2-enyl formate?
The InChIKey is STKXEBGGMGQJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C4H6O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-3-6-4-5/h1-10H,11H2;2,4H,1,3H2.
What are the key properties of benzylbenzene;prop-2-enyl formate?
benzylbenzene;prop-2-enyl formate has a molecular weight of 254.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;prop-2-enyl formate is sourced from PubChem (CID 174413200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).