benzyl 3-carbonochloridoyloxybutanoate

C12H13ClO4 — CID 141482174

IUPACbenzyl 3-carbonochloridoyloxybutanoate
SMILESCC(CC(=O)OCc1ccccc1)OC(=O)Cl
InChIInChI=1S/C12H13ClO4/c1-9(17-12(13)15)7-11(14)16-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyBMOCMMSNMUZPMP-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.88
Rot. Bonds5

About benzyl 3-carbonochloridoyloxybutanoate

benzyl 3-carbonochloridoyloxybutanoate (PubChem CID 141482174) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is benzyl 3-carbonochloridoyloxybutanoate.

Molecular Properties

Compound Namebenzyl 3-carbonochloridoyloxybutanoate
PubChem CID141482174
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Namebenzyl 3-carbonochloridoyloxybutanoate
SMILESCC(CC(=O)OCc1ccccc1)OC(=O)Cl
InChIInChI=1S/C12H13ClO4/c1-9(17-12(13)15)7-11(14)16-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyBMOCMMSNMUZPMP-UHFFFAOYSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl carbonochloridate
CID 10387
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate
CID 101182761
2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid
CID 143088926
benzyl 3-[(2-amino-2-oxoethylidene)amino]oxybutanoate
CID 139632778

Frequently Asked Questions

What is the IUPAC name of benzyl 3-carbonochloridoyloxybutanoate?
The IUPAC name of benzyl 3-carbonochloridoyloxybutanoate (CID 141482174) is benzyl 3-carbonochloridoyloxybutanoate.
What is the SMILES notation for benzyl 3-carbonochloridoyloxybutanoate?
The canonical SMILES for benzyl 3-carbonochloridoyloxybutanoate is CC(CC(=O)OCc1ccccc1)OC(=O)Cl.
What is the InChIKey of benzyl 3-carbonochloridoyloxybutanoate?
The InChIKey is BMOCMMSNMUZPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-9(17-12(13)15)7-11(14)16-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of benzyl 3-carbonochloridoyloxybutanoate?
benzyl 3-carbonochloridoyloxybutanoate has a molecular weight of 256.69 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-carbonochloridoyloxybutanoate is sourced from PubChem (CID 141482174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).