3,3-ditert-butyl-2-methylheptanoic acid

C16H32O2 — CID 175018347

IUPAC3,3-ditert-butyl-2-methylheptanoic acid
SMILESCCCCC(C(C)C(=O)O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-9-10-11-16(14(3,4)5,15(6,7)8)12(2)13(17)18/h12H,9-11H2,1-8H3,(H,17,18)
InChIKeyMKMDJKMBVPJAJI-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.98
Rot. Bonds5

About 3,3-ditert-butyl-2-methylheptanoic acid

3,3-ditert-butyl-2-methylheptanoic acid (PubChem CID 175018347) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 3,3-ditert-butyl-2-methylheptanoic acid.

Molecular Properties

Compound Name3,3-ditert-butyl-2-methylheptanoic acid
PubChem CID175018347
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name3,3-ditert-butyl-2-methylheptanoic acid
SMILESCCCCC(C(C)C(=O)O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-9-10-11-16(14(3,4)5,15(6,7)8)12(2)13(17)18/h12H,9-11H2,1-8H3,(H,17,18)
InChIKeyMKMDJKMBVPJAJI-UHFFFAOYSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-butyl-2-tert-butyl-3-methylbutanedioic acid
CID 22666972
2,2-dimethylhexane;2-methylpropanoic acid
CID 159057066
2-tert-butyl-3-methyl-2-propylbutanedioic acid
CID 88879853
2,2-dimethylhexane;ethanol;2-methylpropanoic acid
CID 175103669
3-hydroxy-2,3-dimethylhexanoic acid
CID 14452464
2,4-dimethyl-3,3,4-tripropylheptanoic acid
CID 89380229
9-butan-2-yl-9-tert-butyl-12-decyl-11-heptyl-10-hexyl-12-nonyl-11-octyl-10-pentyltricosane
CID 141333598
2,3,3-trimethylheptanoyl chloride
CID 134874376
2-butyl-2-methylhexanoic acid
CID 15930803
2-tert-butyl-2-methylhexanamide
CID 175947607
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
(2S)-2-amino-3,3-dibutylheptanoic acid
CID 141318233

Frequently Asked Questions

What is the IUPAC name of 3,3-ditert-butyl-2-methylheptanoic acid?
The IUPAC name of 3,3-ditert-butyl-2-methylheptanoic acid (CID 175018347) is 3,3-ditert-butyl-2-methylheptanoic acid.
What is the SMILES notation for 3,3-ditert-butyl-2-methylheptanoic acid?
The canonical SMILES for 3,3-ditert-butyl-2-methylheptanoic acid is CCCCC(C(C)C(=O)O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3,3-ditert-butyl-2-methylheptanoic acid?
The InChIKey is MKMDJKMBVPJAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-9-10-11-16(14(3,4)5,15(6,7)8)12(2)13(17)18/h12H,9-11H2,1-8H3,(H,17,18).
What are the key properties of 3,3-ditert-butyl-2-methylheptanoic acid?
3,3-ditert-butyl-2-methylheptanoic acid has a molecular weight of 256.43 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-ditert-butyl-2-methylheptanoic acid is sourced from PubChem (CID 175018347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).