hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate

C18H36O2 — CID 123624932

IUPAChexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCCCC(C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H36O2/c1-10-11-12-14(2)20-15(19)18(9,17(6,7)8)13-16(3,4)5/h14H,10-13H2,1-9H3
InChIKeyFQRQELUNPFNHBA-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.60
Rot. Bonds6

About hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate

hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123624932) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Namehexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID123624932
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Namehexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCCCC(C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H36O2/c1-10-11-12-14(2)20-15(19)18(9,17(6,7)8)13-16(3,4)5/h14H,10-13H2,1-9H3
InChIKeyFQRQELUNPFNHBA-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 143968538
(1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123574282
hexan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91710304
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123364533
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
dioctan-2-yl 2,2-diethylpropanedioate
CID 91709739
hexan-2-yl acetate;methane
CID 159910641
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
hexan-2-yl propanoate
CID 54289868
[(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 144597357
hexan-2-yl 2,2-di(hexan-2-yl)decanoate
CID 50902139

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123624932) is hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate is CCCCC(C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is FQRQELUNPFNHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-10-11-12-14(2)20-15(19)18(9,17(6,7)8)13-16(3,4)5/h14H,10-13H2,1-9H3.
What are the key properties of hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 284.48 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123624932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).