(2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate

C12H15ClO3 — CID 19779089

IUPAC(2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate
SMILESCC(C)(COCc1ccccc1)OC(=O)Cl
InChIInChI=1S/C12H15ClO3/c1-12(2,16-11(13)14)9-15-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyCEKPERGQESCPRZ-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.36
Rot. Bonds5

About (2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate

(2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate (PubChem CID 19779089) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is (2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate.

Molecular Properties

Compound Name(2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate
PubChem CID19779089
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name(2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate
SMILESCC(C)(COCc1ccccc1)OC(=O)Cl
InChIInChI=1S/C12H15ClO3/c1-12(2,16-11(13)14)9-15-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyCEKPERGQESCPRZ-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062
3,3-dimethyl-4-phenylmethoxybutan-1-amine
CID 122238724
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
(2R)-2-methyl-3-phenylmethoxypropane-1,2-diol
CID 11344600
(2S)-2-methyl-3-phenylmethoxypropane-1,2-diol
CID 101086068
benzyl carbonochloridate
CID 10387

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate?
The IUPAC name of (2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate (CID 19779089) is (2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate.
What is the SMILES notation for (2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate?
The canonical SMILES for (2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate is CC(C)(COCc1ccccc1)OC(=O)Cl.
What is the InChIKey of (2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate?
The InChIKey is CEKPERGQESCPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-12(2,16-11(13)14)9-15-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of (2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate?
(2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate has a molecular weight of 242.70 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate is sourced from PubChem (CID 19779089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).