butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate

C56H112O11 — CID 158943462

IUPACbutyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate
SMILESCC(=O)CCCC(C)C.CCCCOC(=O)CCC(C)C.CCCCOC(=O)CCCC(C)C.CCCOC(=O)CCCC(C)C.CCOC(=O)CCCC(C)C.COC(=O)CCCC(C)C
InChIInChI=1S/C11H22O2.2C10H20O2.C9H18O2.C8H16O2.C8H16O/c1-4-5-9-13-11(12)8-6-7-10(2)3;1-4-8-12-10(11)7-5-6-9(2)3;1-4-5-8-12-10(11)7-6-9(2)3;1-4-11-9(10)7-5-6-8(2)3;1-7(2)5-4-6-8(9)10-3;1-7(2)5-4-6-8(3)9/h10H,4-9H2,1-3H3;2*9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyJKNPSRLKMOVYAN-UHFFFAOYSA-N
MW961.50 g/mol
LogP15.45
Rot. Bonds32

About butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate

butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate (PubChem CID 158943462) has the molecular formula C56H112O11 and a molecular weight of 961.50 g/mol. Its IUPAC name is butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate.

Molecular Properties

Compound Namebutyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate
PubChem CID158943462
Molecular FormulaC56H112O11
Molecular Weight961.50 g/mol
Exact Mass960.82
IUPAC Namebutyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate
SMILESCC(=O)CCCC(C)C.CCCCOC(=O)CCC(C)C.CCCCOC(=O)CCCC(C)C.CCCOC(=O)CCCC(C)C.CCOC(=O)CCCC(C)C.COC(=O)CCCC(C)C
InChIInChI=1S/C11H22O2.2C10H20O2.C9H18O2.C8H16O2.C8H16O/c1-4-5-9-13-11(12)8-6-7-10(2)3;1-4-8-12-10(11)7-5-6-9(2)3;1-4-5-8-12-10(11)7-6-9(2)3;1-4-11-9(10)7-5-6-8(2)3;1-7(2)5-4-6-8(9)10-3;1-7(2)5-4-6-8(3)9/h10H,4-9H2,1-3H3;2*9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyJKNPSRLKMOVYAN-UHFFFAOYSA-N
XLogP15.45
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.50
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl pentanoate;5-methylhexan-2-one
CID 19772684
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
tris(4-O-ethyl 1-O-methyl butanedioate);methane;bis(2-methyldodecane);tetrakis(2-methyltridecane);bis(2-methylundecane)
CID 160546445
butyl 10-methylundecanoate
CID 123469590
10-O-(4-methylpentyl) 1-O-propyl decanedioate
CID 91736244
butyl 15-methylhexadecanoate
CID 91692813
propyl 10-methylundecanoate
CID 138489997
10-O-butyl 1-O-methyl decanedioate
CID 22057000
butyl 10-oxoundecanoate
CID 123682866
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
14-methylpentadecyl pentanoate
CID 157275601
17-methyloctadecyl pentanoate
CID 162024314

Frequently Asked Questions

What is the IUPAC name of butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate?
The IUPAC name of butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate (CID 158943462) is butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate.
What is the SMILES notation for butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate?
The canonical SMILES for butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate is CC(=O)CCCC(C)C.CCCCOC(=O)CCC(C)C.CCCCOC(=O)CCCC(C)C.CCCOC(=O)CCCC(C)C.CCOC(=O)CCCC(C)C.COC(=O)CCCC(C)C.
What is the InChIKey of butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate?
The InChIKey is JKNPSRLKMOVYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.2C10H20O2.C9H18O2.C8H16O2.C8H16O/c1-4-5-9-13-11(12)8-6-7-10(2)3;1-4-8-12-10(11)7-5-6-9(2)3;1-4-5-8-12-10(11)7-6-9(2)3;1-4-11-9(10)7-5-6-8(2)3;1-7(2)5-4-6-8(9)10-3;1-7(2)5-4-6-8(3)9/h10H,4-9H2,1-3H3;2*9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate?
butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate has a molecular weight of 961.50 g/mol, XLogP of 15.45, 32 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-methylhexanoate;butyl 4-methylpentanoate;ethyl 5-methylhexanoate;6-methylheptan-2-one;methyl 5-methylhexanoate;propyl 5-methylhexanoate is sourced from PubChem (CID 158943462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).