(3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid

C10H16O5 — CID 162842252

IUPAC(3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid
SMILESCC(=O)CC[C@H](C(=O)O)C(C)(C)C(=O)O
InChIInChI=1S/C10H16O5/c1-6(11)4-5-7(8(12)13)10(2,3)9(14)15/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t7-/m1/s1
InChIKeyANBPUXRGFBFXHA-SSDOTTSWSA-N
MW216.23 g/mol
LogP1.17
Rot. Bonds6

About (3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid

(3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid (PubChem CID 162842252) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid
PubChem CID162842252
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid
SMILESCC(=O)CC[C@H](C(=O)O)C(C)(C)C(=O)O
InChIInChI=1S/C10H16O5/c1-6(11)4-5-7(8(12)13)10(2,3)9(14)15/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t7-/m1/s1
InChIKeyANBPUXRGFBFXHA-SSDOTTSWSA-N
XLogP1.17
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-2,2-dimethyl-4-oxopentanoic acid
CID 174469035
2,2-difluoro-3-hydroxy-6-oxoheptanoic acid
CID 11217802
2,2-dimethylpentane-1,3,5-tricarboxylic acid
CID 2802949
4-acetyl-5,5-dimethylhexanoic acid
CID 163730039
5,7,7-trimethyloctane-2,6-dione
CID 87142826
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
2-(4-tert-butylphenyl)-5-oxohexanoic acid
CID 70455282
azane;2,2,3-trimethylhexanedioic acid
CID 175059163
(5S)-5-hydroxyhexan-2-one
CID 11491928
2,2,3-tris(methylamino)-6-oxoheptanoic acid
CID 87966161
5-tert-butyl-7-methyloctan-2-one
CID 102458733
hexane-2,5-dione
CID 8035

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid?
The IUPAC name of (3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid (CID 162842252) is (3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid.
What is the SMILES notation for (3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid?
The canonical SMILES for (3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid is CC(=O)CC[C@H](C(=O)O)C(C)(C)C(=O)O.
What is the InChIKey of (3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid?
The InChIKey is ANBPUXRGFBFXHA-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H16O5/c1-6(11)4-5-7(8(12)13)10(2,3)9(14)15/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t7-/m1/s1.
What are the key properties of (3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid?
(3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid has a molecular weight of 216.23 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid is sourced from PubChem (CID 162842252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).