(3-tert-butylphenyl)methyl carbonochloridate

C12H15ClO2 — CID 174300484

IUPAC(3-tert-butylphenyl)methyl carbonochloridate
SMILESCC(C)(C)c1cccc(COC(=O)Cl)c1
InChIInChI=1S/C12H15ClO2/c1-12(2,3)10-6-4-5-9(7-10)8-15-11(13)14/h4-7H,8H2,1-3H3
InChIKeyGCRGNFIDKRADKD-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.86
Rot. Bonds2

About (3-tert-butylphenyl)methyl carbonochloridate

(3-tert-butylphenyl)methyl carbonochloridate (PubChem CID 174300484) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is (3-tert-butylphenyl)methyl carbonochloridate.

Molecular Properties

Compound Name(3-tert-butylphenyl)methyl carbonochloridate
PubChem CID174300484
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name(3-tert-butylphenyl)methyl carbonochloridate
SMILESCC(C)(C)c1cccc(COC(=O)Cl)c1
InChIInChI=1S/C12H15ClO2/c1-12(2,3)10-6-4-5-9(7-10)8-15-11(13)14/h4-7H,8H2,1-3H3
InChIKeyGCRGNFIDKRADKD-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-tert-butylphenyl)methyl docosanoate
CID 91029911
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
benzyl carbonochloridate
CID 10387
benzyl 3-tert-butylbenzoate
CID 59132221
(3-ethynylphenyl)methyl carbonochloridate
CID 138585754
[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
(3-tert-butylphenyl)methoxymethylphosphonic acid
CID 126494295
benzyl carbonochloridate;toluene
CID 86663382
4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate
CID 54543546
1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one
CID 137389895
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030
(3-chlorophenyl)methyl 2-amino-2-methylpropanoate
CID 65126970

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylphenyl)methyl carbonochloridate?
The IUPAC name of (3-tert-butylphenyl)methyl carbonochloridate (CID 174300484) is (3-tert-butylphenyl)methyl carbonochloridate.
What is the SMILES notation for (3-tert-butylphenyl)methyl carbonochloridate?
The canonical SMILES for (3-tert-butylphenyl)methyl carbonochloridate is CC(C)(C)c1cccc(COC(=O)Cl)c1.
What is the InChIKey of (3-tert-butylphenyl)methyl carbonochloridate?
The InChIKey is GCRGNFIDKRADKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-12(2,3)10-6-4-5-9(7-10)8-15-11(13)14/h4-7H,8H2,1-3H3.
What are the key properties of (3-tert-butylphenyl)methyl carbonochloridate?
(3-tert-butylphenyl)methyl carbonochloridate has a molecular weight of 226.70 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylphenyl)methyl carbonochloridate is sourced from PubChem (CID 174300484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).