tert-butyl 3-tert-butylbenzoate;carbon dioxide

C16H22O4 — CID 162221664

IUPACtert-butyl 3-tert-butylbenzoate;carbon dioxide
SMILESCC(C)(C)OC(=O)c1cccc(C(C)(C)C)c1.O=C=O
InChIInChI=1S/C15H22O2.CO2/c1-14(2,3)12-9-7-8-11(10-12)13(16)17-15(4,5)6;2-1-3/h7-10H,1-6H3;
InChIKeyZUFAMDLDEZLSPG-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl 3-tert-butylbenzoate;carbon dioxide

tert-butyl 3-tert-butylbenzoate;carbon dioxide (PubChem CID 162221664) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl 3-tert-butylbenzoate;carbon dioxide.

Molecular Properties

Compound Nametert-butyl 3-tert-butylbenzoate;carbon dioxide
PubChem CID162221664
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nametert-butyl 3-tert-butylbenzoate;carbon dioxide
SMILESCC(C)(C)OC(=O)c1cccc(C(C)(C)C)c1.O=C=O
InChIInChI=1S/C15H22O2.CO2/c1-14(2,3)12-9-7-8-11(10-12)13(16)17-15(4,5)6;2-1-3/h7-10H,1-6H3;
InChIKeyZUFAMDLDEZLSPG-UHFFFAOYSA-N
XLogP3.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-iodobenzoate
CID 18386959
benzoyl 3-tert-butylbenzoate
CID 174291385
tert-butyl 3-ethynylbenzoate
CID 71743555
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate
CID 144850166
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
CID 162139404
CID 162139404
tert-butyl 3-isothiocyanatobenzoate
CID 4062670
tert-butyl 3-(ethylamino)benzoate
CID 18375541
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
tert-butyl 3-[amino(methyl)amino]benzoate
CID 151677747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-tert-butylbenzoate;carbon dioxide?
The IUPAC name of tert-butyl 3-tert-butylbenzoate;carbon dioxide (CID 162221664) is tert-butyl 3-tert-butylbenzoate;carbon dioxide.
What is the SMILES notation for tert-butyl 3-tert-butylbenzoate;carbon dioxide?
The canonical SMILES for tert-butyl 3-tert-butylbenzoate;carbon dioxide is CC(C)(C)OC(=O)c1cccc(C(C)(C)C)c1.O=C=O.
What is the InChIKey of tert-butyl 3-tert-butylbenzoate;carbon dioxide?
The InChIKey is ZUFAMDLDEZLSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.CO2/c1-14(2,3)12-9-7-8-11(10-12)13(16)17-15(4,5)6;2-1-3/h7-10H,1-6H3;.
What are the key properties of tert-butyl 3-tert-butylbenzoate;carbon dioxide?
tert-butyl 3-tert-butylbenzoate;carbon dioxide has a molecular weight of 278.35 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-tert-butylbenzoate;carbon dioxide is sourced from PubChem (CID 162221664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).