(2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane

C16H34O2 — CID 178133333

IUPAC(2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane
SMILESCC(C)C.CC[C@@](C)(CC(C)CC(C)C)C(=O)O
InChIInChI=1S/C12H24O2.C4H10/c1-6-12(5,11(13)14)8-10(4)7-9(2)3;1-4(2)3/h9-10H,6-8H2,1-5H3,(H,13,14);4H,1-3H3/t10?,12-;/m0./s1
InChIKeyFBWSFSSOWNZISR-RLVDVTLISA-N
MW258.45 g/mol
LogP5.22
Rot. Bonds6

About (2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane

(2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane (PubChem CID 178133333) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is (2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane.

Molecular Properties

Compound Name(2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane
PubChem CID178133333
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name(2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane
SMILESCC(C)C.CC[C@@](C)(CC(C)CC(C)C)C(=O)O
InChIInChI=1S/C12H24O2.C4H10/c1-6-12(5,11(13)14)8-10(4)7-9(2)3;1-4(2)3/h9-10H,6-8H2,1-5H3,(H,13,14);4H,1-3H3/t10?,12-;/m0./s1
InChIKeyFBWSFSSOWNZISR-RLVDVTLISA-N
XLogP5.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-2,5-dimethylhexanoic acid;λ2-stannane
CID 173040977
4,6,8-trimethylnonan-4-ol
CID 54063112
(2S)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 124539750
2,4,6,8,10-pentamethylundecan-6-ol
CID 134857682
2-[[bis(3-methylbutyl)amino]methyl]-2-methylbutanoic acid
CID 107871175
2-ethyl-2-methyl-4-(4-methylphenyl)pentanoic acid
CID 155645520
2-ethyl-2-methyl-4-(2-methylpropoxy)butanoic acid
CID 106454883
2-(iodomethyl)-2-methylbutanoic acid
CID 155784783
2-methyl-2-(4-methylpentan-2-yloxy)butanoic acid
CID 114987810
2-(aminomethyl)-2,4-dimethylpentanoic acid
CID 106487145
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
2,2,4,6-tetramethylheptan-1-ol
CID 156689267

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane?
The IUPAC name of (2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane (CID 178133333) is (2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane.
What is the SMILES notation for (2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane?
The canonical SMILES for (2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane is CC(C)C.CC[C@@](C)(CC(C)CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane?
The InChIKey is FBWSFSSOWNZISR-RLVDVTLISA-N. The full InChI is InChI=1S/C12H24O2.C4H10/c1-6-12(5,11(13)14)8-10(4)7-9(2)3;1-4(2)3/h9-10H,6-8H2,1-5H3,(H,13,14);4H,1-3H3/t10?,12-;/m0./s1.
What are the key properties of (2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane?
(2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane has a molecular weight of 258.45 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-2,4,6-trimethylheptanoic acid;2-methylpropane is sourced from PubChem (CID 178133333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).