butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate

C11H14O3 — CID 117065204

IUPACbutyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
SMILESCCCCOC(=O)[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChIInChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3/i4+1,5+1,6+1,7+1,9+1,10+1
InChIKeyQFOHBWFCKVYLES-PXKSRZEUSA-N
MW200.18 g/mol
LogP2.35
Rot. Bonds4

About butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate

butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate (PubChem CID 117065204) has the molecular formula C11H14O3 and a molecular weight of 200.18 g/mol. Its IUPAC name is butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
PubChem CID117065204
Molecular FormulaC11H14O3
Molecular Weight200.18 g/mol
Exact Mass200.11
IUPAC Namebutyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
SMILESCCCCOC(=O)[13c]1[13cH][13cH][13c](O)[13cH][13cH]1
InChIInChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3/i4+1,5+1,6+1,7+1,9+1,10+1
InChIKeyQFOHBWFCKVYLES-PXKSRZEUSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
butane;docosyl 4-hydroxybenzoate
CID 175271638
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
propyl 4-hydroxybenzoate
CID 66683808
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
2-[bis(2-hydroxyethyl)amino]ethanol;butyl 4-hydroxybenzoate
CID 158298173
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
[(E)-dec-4-enyl] 4-hydroxybenzoate
CID 101322255
butyl 4-hydroxybenzoate;2-hydroxybenzamide
CID 67614502

Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate?
The IUPAC name of butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate (CID 117065204) is butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate.
What is the SMILES notation for butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate?
The canonical SMILES for butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate is CCCCOC(=O)[13c]1[13cH][13cH][13c](O)[13cH][13cH]1.
What is the InChIKey of butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate?
The InChIKey is QFOHBWFCKVYLES-PXKSRZEUSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3/i4+1,5+1,6+1,7+1,9+1,10+1.
What are the key properties of butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate?
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate has a molecular weight of 200.18 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 117065204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).