heptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate

C18H36O2 — CID 89087427

IUPACheptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate
SMILESCCCCC(CC)OC(=O)C(C)(CC(C)C)C(C)(C)C
InChIInChI=1S/C18H36O2/c1-9-11-12-15(10-2)20-16(19)18(8,13-14(3)4)17(5,6)7/h14-15H,9-13H2,1-8H3
InChIKeyXOLAFKZMOCENEJ-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.60
Rot. Bonds8

About heptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate

heptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate (PubChem CID 89087427) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is heptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Nameheptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate
PubChem CID89087427
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Nameheptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate
SMILESCCCCC(CC)OC(=O)C(C)(CC(C)C)C(C)(C)C
InChIInChI=1S/C18H36O2/c1-9-11-12-15(10-2)20-16(19)18(8,13-14(3)4)17(5,6)7/h14-15H,9-13H2,1-8H3
InChIKeyXOLAFKZMOCENEJ-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of heptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate?
The IUPAC name of heptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate (CID 89087427) is heptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate.
What is the SMILES notation for heptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate?
The canonical SMILES for heptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate is CCCCC(CC)OC(=O)C(C)(CC(C)C)C(C)(C)C.
What is the InChIKey of heptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate?
The InChIKey is XOLAFKZMOCENEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-9-11-12-15(10-2)20-16(19)18(8,13-14(3)4)17(5,6)7/h14-15H,9-13H2,1-8H3.
What are the key properties of heptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate?
heptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate has a molecular weight of 284.48 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-3-yl 2-tert-butyl-2,4-dimethylpentanoate is sourced from PubChem (CID 89087427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).