2-tert-butyl-2,5,6-trimethylheptanoic acid

C14H28O2 — CID 123233538

IUPAC2-tert-butyl-2,5,6-trimethylheptanoic acid
SMILESCC(C)C(C)CCC(C)(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-10(2)11(3)8-9-14(7,12(15)16)13(4,5)6/h10-11H,8-9H2,1-7H3,(H,15,16)
InChIKeyGUKIAUNLSZOBTO-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.20
Rot. Bonds5

About 2-tert-butyl-2,5,6-trimethylheptanoic acid

2-tert-butyl-2,5,6-trimethylheptanoic acid (PubChem CID 123233538) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-tert-butyl-2,5,6-trimethylheptanoic acid.

Molecular Properties

Compound Name2-tert-butyl-2,5,6-trimethylheptanoic acid
PubChem CID123233538
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2-tert-butyl-2,5,6-trimethylheptanoic acid
SMILESCC(C)C(C)CCC(C)(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-10(2)11(3)8-9-14(7,12(15)16)13(4,5)6/h10-11H,8-9H2,1-7H3,(H,15,16)
InChIKeyGUKIAUNLSZOBTO-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(5R)-2,5,6-trimethylheptan-2-ol
CID 10176245
2,3,6,6-tetramethylheptanoic acid
CID 81009492
2-tert-butyl-5-hydroxyhexanoic acid
CID 22275994
2,2,3,4,4,7,8-heptamethylnonane
CID 123795211
ethane;2,3,6,6,9-pentamethyldecane
CID 156735822
2,2-dimethylpentanoic acid;3,4-dimethylpentanoic acid
CID 175526409
2-ethyl-2,5-dimethylhexanoic acid;λ2-stannane
CID 173040977
4,7,7-trimethyloctan-3-ol
CID 63562017
(5S)-2,2-ditert-butyl-5-dimethylsilyloxyhexanoic acid
CID 123871639
2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide
CID 91215584
2,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 83831473
5,6-dimethyl-2-methylideneheptanoic acid
CID 87749992

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,5,6-trimethylheptanoic acid?
The IUPAC name of 2-tert-butyl-2,5,6-trimethylheptanoic acid (CID 123233538) is 2-tert-butyl-2,5,6-trimethylheptanoic acid.
What is the SMILES notation for 2-tert-butyl-2,5,6-trimethylheptanoic acid?
The canonical SMILES for 2-tert-butyl-2,5,6-trimethylheptanoic acid is CC(C)C(C)CCC(C)(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2,5,6-trimethylheptanoic acid?
The InChIKey is GUKIAUNLSZOBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-10(2)11(3)8-9-14(7,12(15)16)13(4,5)6/h10-11H,8-9H2,1-7H3,(H,15,16).
What are the key properties of 2-tert-butyl-2,5,6-trimethylheptanoic acid?
2-tert-butyl-2,5,6-trimethylheptanoic acid has a molecular weight of 228.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2,5,6-trimethylheptanoic acid is sourced from PubChem (CID 123233538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).