tert-butyl 2-butoxybenzoate;methylcarbamic acid

C17H27NO5 — CID 143334798

IUPACtert-butyl 2-butoxybenzoate;methylcarbamic acid
SMILESCCCCOc1ccccc1C(=O)OC(C)(C)C.CNC(=O)O
InChIInChI=1S/C15H22O3.C2H5NO2/c1-5-6-11-17-13-10-8-7-9-12(13)14(16)18-15(2,3)4;1-3-2(4)5/h7-10H,5-6,11H2,1-4H3;3H,1H3,(H,4,5)
InChIKeyGIVVBVUMZICELZ-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.70
Rot. Bonds5

About tert-butyl 2-butoxybenzoate;methylcarbamic acid

tert-butyl 2-butoxybenzoate;methylcarbamic acid (PubChem CID 143334798) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 2-butoxybenzoate;methylcarbamic acid.

Molecular Properties

Compound Nametert-butyl 2-butoxybenzoate;methylcarbamic acid
PubChem CID143334798
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nametert-butyl 2-butoxybenzoate;methylcarbamic acid
SMILESCCCCOc1ccccc1C(=O)OC(C)(C)C.CNC(=O)O
InChIInChI=1S/C15H22O3.C2H5NO2/c1-5-6-11-17-13-10-8-7-9-12(13)14(16)18-15(2,3)4;1-3-2(4)5/h7-10H,5-6,11H2,1-4H3;3H,1H3,(H,4,5)
InChIKeyGIVVBVUMZICELZ-UHFFFAOYSA-N
XLogP3.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(6-bromohexoxy)benzoate
CID 166524944
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
2-butoxybenzoic acid;carbonic acid
CID 137455653
tert-butyl 2-(2-methoxy-2-oxoethoxy)benzoate
CID 134353565
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
2-phenylethyl 2-butoxybenzoate
CID 141306389
tert-butyl 2-[2-(1-methoxyethoxy)ethoxy]benzoate
CID 59950369
4-(2-butoxyphenyl)-2,4-dioxobutanoic acid
CID 510692
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
CID 17233378
dodecyl 2-dodecoxybenzoate
CID 57240468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butoxybenzoate;methylcarbamic acid?
The IUPAC name of tert-butyl 2-butoxybenzoate;methylcarbamic acid (CID 143334798) is tert-butyl 2-butoxybenzoate;methylcarbamic acid.
What is the SMILES notation for tert-butyl 2-butoxybenzoate;methylcarbamic acid?
The canonical SMILES for tert-butyl 2-butoxybenzoate;methylcarbamic acid is CCCCOc1ccccc1C(=O)OC(C)(C)C.CNC(=O)O.
What is the InChIKey of tert-butyl 2-butoxybenzoate;methylcarbamic acid?
The InChIKey is GIVVBVUMZICELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.C2H5NO2/c1-5-6-11-17-13-10-8-7-9-12(13)14(16)18-15(2,3)4;1-3-2(4)5/h7-10H,5-6,11H2,1-4H3;3H,1H3,(H,4,5).
What are the key properties of tert-butyl 2-butoxybenzoate;methylcarbamic acid?
tert-butyl 2-butoxybenzoate;methylcarbamic acid has a molecular weight of 325.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butoxybenzoate;methylcarbamic acid is sourced from PubChem (CID 143334798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).