tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate

C20H40O2 — CID 172624569

IUPACtert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
SMILESCC(C)CCCCCC(CCCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H40O2/c1-16(2)12-9-8-10-14-18(15-11-13-17(3)4)19(21)22-20(5,6)7/h16-18H,8-15H2,1-7H3
InChIKeyWTTOMMOCVNCASK-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.38
Rot. Bonds11

About tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate

tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate (PubChem CID 172624569) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate.

Molecular Properties

Compound Nametert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
PubChem CID172624569
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Nametert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
SMILESCC(C)CCCCCC(CCCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H40O2/c1-16(2)12-9-8-10-14-18(15-11-13-17(3)4)19(21)22-20(5,6)7/h16-18H,8-15H2,1-7H3
InChIKeyWTTOMMOCVNCASK-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-aminobutyl)-5-methylhexanoate
CID 151498461
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
tert-butyl 2-(ethoxymethyl)-6-methylheptanoate
CID 139783228
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl 2-[3-(6-methylheptoxy)propoxy]acetate
CID 167404760
methyl 6-methyl-2-(3-methylbutyl)heptanoate
CID 134250687
2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 175591882
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate?
The IUPAC name of tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate (CID 172624569) is tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate.
What is the SMILES notation for tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate?
The canonical SMILES for tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate is CC(C)CCCCCC(CCCC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate?
The InChIKey is WTTOMMOCVNCASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-16(2)12-9-8-10-14-18(15-11-13-17(3)4)19(21)22-20(5,6)7/h16-18H,8-15H2,1-7H3.
What are the key properties of tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate?
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate has a molecular weight of 312.54 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate is sourced from PubChem (CID 172624569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).