4-methylheptan-4-yl 2-methyl-2-propylhexanoate

C18H36O2 — CID 170297698

IUPAC4-methylheptan-4-yl 2-methyl-2-propylhexanoate
SMILESCCCCC(C)(CCC)C(=O)OC(C)(CCC)CCC
InChIInChI=1S/C18H36O2/c1-7-11-15-17(5,12-8-2)16(19)20-18(6,13-9-3)14-10-4/h7-15H2,1-6H3
InChIKeyPATMQZBPZLHEHS-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.89
Rot. Bonds11

About 4-methylheptan-4-yl 2-methyl-2-propylhexanoate

4-methylheptan-4-yl 2-methyl-2-propylhexanoate (PubChem CID 170297698) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 4-methylheptan-4-yl 2-methyl-2-propylhexanoate.

Molecular Properties

Compound Name4-methylheptan-4-yl 2-methyl-2-propylhexanoate
PubChem CID170297698
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name4-methylheptan-4-yl 2-methyl-2-propylhexanoate
SMILESCCCCC(C)(CCC)C(=O)OC(C)(CCC)CCC
InChIInChI=1S/C18H36O2/c1-7-11-15-17(5,12-8-2)16(19)20-18(6,13-9-3)14-10-4/h7-15H2,1-6H3
InChIKeyPATMQZBPZLHEHS-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylheptan-4-yl pentanoate
CID 170214074
2-(dimethylamino)ethyl 2-methyl-2-propylhexanoate
CID 142030334
tetradecyl 2-methyl-2-propyldecanoate
CID 175595393
tetradecyl 2-methyl-2-propylundecanoate
CID 175595471
4-methylheptan-4-yl acetate
CID 58165665
silver 2-methyl-2-propylhexanoate
CID 175204967
propan-2-yl 2-methyl-2-propylpentanoate
CID 118411405
ethenyl 2-methyl-2-propylheptanoate
CID 146579738
heptyl 2-butyl-2-methyloctanoate
CID 138503683
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
2-butyl-2-methylhexanoic acid
CID 15930803

Frequently Asked Questions

What is the IUPAC name of 4-methylheptan-4-yl 2-methyl-2-propylhexanoate?
The IUPAC name of 4-methylheptan-4-yl 2-methyl-2-propylhexanoate (CID 170297698) is 4-methylheptan-4-yl 2-methyl-2-propylhexanoate.
What is the SMILES notation for 4-methylheptan-4-yl 2-methyl-2-propylhexanoate?
The canonical SMILES for 4-methylheptan-4-yl 2-methyl-2-propylhexanoate is CCCCC(C)(CCC)C(=O)OC(C)(CCC)CCC.
What is the InChIKey of 4-methylheptan-4-yl 2-methyl-2-propylhexanoate?
The InChIKey is PATMQZBPZLHEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-7-11-15-17(5,12-8-2)16(19)20-18(6,13-9-3)14-10-4/h7-15H2,1-6H3.
What are the key properties of 4-methylheptan-4-yl 2-methyl-2-propylhexanoate?
4-methylheptan-4-yl 2-methyl-2-propylhexanoate has a molecular weight of 284.48 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptan-4-yl 2-methyl-2-propylhexanoate is sourced from PubChem (CID 170297698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).