tert-butyl 3-phenylpropyl carbonate

C14H20O3 — CID 24789021

IUPACtert-butyl 3-phenylpropyl carbonate
SMILESCC(C)(C)OC(=O)OCCCc1ccccc1
InChIInChI=1S/C14H20O3/c1-14(2,3)17-13(15)16-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyACQFXHBCDJFGGQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl 3-phenylpropyl carbonate

tert-butyl 3-phenylpropyl carbonate (PubChem CID 24789021) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl 3-phenylpropyl carbonate.

Molecular Properties

Compound Nametert-butyl 3-phenylpropyl carbonate
PubChem CID24789021
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nametert-butyl 3-phenylpropyl carbonate
SMILESCC(C)(C)OC(=O)OCCCc1ccccc1
InChIInChI=1S/C14H20O3/c1-14(2,3)17-13(15)16-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyACQFXHBCDJFGGQ-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylamino)propyl tert-butyl carbonate
CID 82533606
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
tert-butyl N-(5-phenylpentoxy)carbamate
CID 11536449
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate
CID 10588942
heptyl 7-phenylheptyl carbonate
CID 67251382
ethyl 6-phenylhexyl carbonate
CID 67250774
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl carbonate
CID 87663163
(4-methylphenyl)methyl 3-phenylpropyl carbonate
CID 22889315
tert-butyl 2-amino-2-(4-phenylbutylamino)acetate
CID 67596863
tert-butyl 2-methyl-3-oxo-6-phenylhexanoate
CID 139977690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenylpropyl carbonate?
The IUPAC name of tert-butyl 3-phenylpropyl carbonate (CID 24789021) is tert-butyl 3-phenylpropyl carbonate.
What is the SMILES notation for tert-butyl 3-phenylpropyl carbonate?
The canonical SMILES for tert-butyl 3-phenylpropyl carbonate is CC(C)(C)OC(=O)OCCCc1ccccc1.
What is the InChIKey of tert-butyl 3-phenylpropyl carbonate?
The InChIKey is ACQFXHBCDJFGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-14(2,3)17-13(15)16-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-phenylpropyl carbonate?
tert-butyl 3-phenylpropyl carbonate has a molecular weight of 236.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenylpropyl carbonate is sourced from PubChem (CID 24789021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).