butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate

C37H74O6 — CID 161231899

IUPACbutyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate
SMILESCCCCOC(=O)[C@H](C)C(C)(C)C.CCCCOC(=O)[C@H](CC(C)C)C(C)(C)C.CCOC(=O)[C@H](CC(C)C)C(C)(C)C
InChIInChI=1S/C14H28O2.C12H24O2.C11H22O2/c1-7-8-9-16-13(15)12(10-11(2)3)14(4,5)6;1-7-14-11(13)10(8-9(2)3)12(4,5)6;1-6-7-8-13-10(12)9(2)11(3,4)5/h11-12H,7-10H2,1-6H3;9-10H,7-8H2,1-6H3;9H,6-8H2,1-5H3/t12-;10-;9-/m000/s1
InChIKeyUYWAOINFWHCYFZ-BZYMOYFASA-N
MW614.99 g/mol
LogP10.31
Rot. Bonds14

About butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate

butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate (PubChem CID 161231899) has the molecular formula C37H74O6 and a molecular weight of 614.99 g/mol. Its IUPAC name is butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate.

Molecular Properties

Compound Namebutyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate
PubChem CID161231899
Molecular FormulaC37H74O6
Molecular Weight614.99 g/mol
Exact Mass614.55
IUPAC Namebutyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate
SMILESCCCCOC(=O)[C@H](C)C(C)(C)C.CCCCOC(=O)[C@H](CC(C)C)C(C)(C)C.CCOC(=O)[C@H](CC(C)C)C(C)(C)C
InChIInChI=1S/C14H28O2.C12H24O2.C11H22O2/c1-7-8-9-16-13(15)12(10-11(2)3)14(4,5)6;1-7-14-11(13)10(8-9(2)3)12(4,5)6;1-6-7-8-13-10(12)9(2)11(3,4)5/h11-12H,7-10H2,1-6H3;9-10H,7-8H2,1-6H3;9H,6-8H2,1-5H3/t12-;10-;9-/m000/s1
InChIKeyUYWAOINFWHCYFZ-BZYMOYFASA-N
XLogP10.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.99
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
2-ethoxyethyl 2,3,3-trimethylbutanoate
CID 87160003
tetradecyl 2-tert-butylhexadecanoate
CID 174632732
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
1-O-[[(5Z)-5-(bromomethylidene)-2-oxothiophen-3-yl]methyl] 5-O-butyl 4-tert-butyl-2-(2-methylpropyl)pentanedioate
CID 58462698
butyl 3,3-dimethyl-2-propylpentanoate
CID 174689117
butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91713763
ethyl (2R)-2-tert-butylpent-4-enoate
CID 98010160
2-hydroperoxyethyl 2-tert-butylhexanoate
CID 175037363
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709
butyl 2-butylhexanoate;stannane
CID 172996715

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate?
The IUPAC name of butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate (CID 161231899) is butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate.
What is the SMILES notation for butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate?
The canonical SMILES for butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate is CCCCOC(=O)[C@H](C)C(C)(C)C.CCCCOC(=O)[C@H](CC(C)C)C(C)(C)C.CCOC(=O)[C@H](CC(C)C)C(C)(C)C.
What is the InChIKey of butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate?
The InChIKey is UYWAOINFWHCYFZ-BZYMOYFASA-N. The full InChI is InChI=1S/C14H28O2.C12H24O2.C11H22O2/c1-7-8-9-16-13(15)12(10-11(2)3)14(4,5)6;1-7-14-11(13)10(8-9(2)3)12(4,5)6;1-6-7-8-13-10(12)9(2)11(3,4)5/h11-12H,7-10H2,1-6H3;9-10H,7-8H2,1-6H3;9H,6-8H2,1-5H3/t12-;10-;9-/m000/s1.
What are the key properties of butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate?
butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate has a molecular weight of 614.99 g/mol, XLogP of 10.31, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate is sourced from PubChem (CID 161231899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).