butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate

C18H35NO3 — CID 23528133

IUPACbutyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)NC(C)(C)C
InChIInChI=1S/C18H35NO3/c1-9-11-12-22-15(21)17(6,7)13-18(8,10-2)14(20)19-16(3,4)5/h9-13H2,1-8H3,(H,19,20)
InChIKeyLXNQJLONIJJOGV-UHFFFAOYSA-N
MW313.48 g/mol
LogP4.08
Rot. Bonds8

About butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate

butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate (PubChem CID 23528133) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate.

Molecular Properties

Compound Namebutyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate
PubChem CID23528133
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Namebutyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)NC(C)(C)C
InChIInChI=1S/C18H35NO3/c1-9-11-12-22-15(21)17(6,7)13-18(8,10-2)14(20)19-16(3,4)5/h9-13H2,1-8H3,(H,19,20)
InChIKeyLXNQJLONIJJOGV-UHFFFAOYSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.08
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

2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 23528087
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
N-tert-butyl-2-ethyl-2-methylhexanamide
CID 146411812
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)
CID 140735921
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
pentyl 2,2-dimethylbutanoate
CID 59940538

Frequently Asked Questions

What is the IUPAC name of butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate?
The IUPAC name of butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate (CID 23528133) is butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate.
What is the SMILES notation for butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate?
The canonical SMILES for butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate is CCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)NC(C)(C)C.
What is the InChIKey of butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate?
The InChIKey is LXNQJLONIJJOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-9-11-12-22-15(21)17(6,7)13-18(8,10-2)14(20)19-16(3,4)5/h9-13H2,1-8H3,(H,19,20).
What are the key properties of butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate?
butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate has a molecular weight of 313.48 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate is sourced from PubChem (CID 23528133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).