benzyl 2-formylpentanoate

C13H16O3 — CID 173416593

IUPACbenzyl 2-formylpentanoate
SMILESCCCC(C=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-6-12(9-14)13(15)16-10-11-7-4-3-5-8-11/h3-5,7-9,12H,2,6,10H2,1H3
InChIKeyPXFQGUBORYPXSL-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.35
Rot. Bonds6

About benzyl 2-formylpentanoate

benzyl 2-formylpentanoate (PubChem CID 173416593) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is benzyl 2-formylpentanoate.

Molecular Properties

Compound Namebenzyl 2-formylpentanoate
PubChem CID173416593
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namebenzyl 2-formylpentanoate
SMILESCCCC(C=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-6-12(9-14)13(15)16-10-11-7-4-3-5-8-11/h3-5,7-9,12H,2,6,10H2,1H3
InChIKeyPXFQGUBORYPXSL-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 7350020
benzyl 2-butylhexanoate
CID 175287311
2-benzyl-3-oxo-4-propylheptanal
CID 173408387
benzyl 3,3-dimethyl-2-propylpentanoate
CID 170003453
benzyl 2-propyldecanoate
CID 175305414
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-phenacylpentanoate
CID 174539289
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
benzyl N-(1-aminobutyl)carbamate
CID 3840640

Frequently Asked Questions

What is the IUPAC name of benzyl 2-formylpentanoate?
The IUPAC name of benzyl 2-formylpentanoate (CID 173416593) is benzyl 2-formylpentanoate.
What is the SMILES notation for benzyl 2-formylpentanoate?
The canonical SMILES for benzyl 2-formylpentanoate is CCCC(C=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-formylpentanoate?
The InChIKey is PXFQGUBORYPXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-6-12(9-14)13(15)16-10-11-7-4-3-5-8-11/h3-5,7-9,12H,2,6,10H2,1H3.
What are the key properties of benzyl 2-formylpentanoate?
benzyl 2-formylpentanoate has a molecular weight of 220.27 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-formylpentanoate is sourced from PubChem (CID 173416593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).