2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid

C18H34O4 — CID 151564398

IUPAC2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
SMILESCC(CC(C)(C)C)C(C(=O)O)C(C(=O)O)C(C)CC(C)(C)C
InChIInChI=1S/C18H34O4/c1-11(9-17(3,4)5)13(15(19)20)14(16(21)22)12(2)10-18(6,7)8/h11-14H,9-10H2,1-8H3,(H,19,20)(H,21,22)
InChIKeyQDCVGJWSEGHBGL-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.53
Rot. Bonds7

About 2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid

2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid (PubChem CID 151564398) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid.

Molecular Properties

Compound Name2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
PubChem CID151564398
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
SMILESCC(CC(C)(C)C)C(C(=O)O)C(C(=O)O)C(C)CC(C)(C)C
InChIInChI=1S/C18H34O4/c1-11(9-17(3,4)5)13(15(19)20)14(16(21)22)12(2)10-18(6,7)8/h11-14H,9-10H2,1-8H3,(H,19,20)(H,21,22)
InChIKeyQDCVGJWSEGHBGL-UHFFFAOYSA-N
XLogP4.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-3,5,5-trimethylhexanoic acid
CID 83906054
2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid
CID 152553423
(2R)-2-amino-3,5,5-trimethylhexanoic acid
CID 175049210
3-amino-4,6,6-trimethylheptanoic acid
CID 83907086
(4S,5R)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298932
2-(2,2-dimethylpropyl)-3-methylbutanedioic acid;pentadecakis(yttrium)
CID 161214648
(4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298947
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
2,3,4,6,6-pentamethylheptan-2-ol
CID 152553280
(2S)-2-amino-4,4-dimethylpentanoic acid;(2S)-2-amino-4-methylpentanoic acid
CID 18635634
(2R)-4,4-dimethyl-2-trimethylsilylpentanoic acid
CID 124629146

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid?
The IUPAC name of 2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid (CID 151564398) is 2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid.
What is the SMILES notation for 2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid?
The canonical SMILES for 2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid is CC(CC(C)(C)C)C(C(=O)O)C(C(=O)O)C(C)CC(C)(C)C.
What is the InChIKey of 2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid?
The InChIKey is QDCVGJWSEGHBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-11(9-17(3,4)5)13(15(19)20)14(16(21)22)12(2)10-18(6,7)8/h11-14H,9-10H2,1-8H3,(H,19,20)(H,21,22).
What are the key properties of 2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid?
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid has a molecular weight of 314.47 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid is sourced from PubChem (CID 151564398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).