2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid

C19H36O4 — CID 152553423

IUPAC2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid
SMILESCCCCC(CCC)C(C(=O)O)C(C(=O)O)C(C)CC(C)(C)C
InChIInChI=1S/C19H36O4/c1-7-9-11-14(10-8-2)16(18(22)23)15(17(20)21)13(3)12-19(4,5)6/h13-16H,7-12H2,1-6H3,(H,20,21)(H,22,23)
InChIKeyYNYUCYOXRHSJEO-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.07
Rot. Bonds11

About 2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid

2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid (PubChem CID 152553423) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid.

Molecular Properties

Compound Name2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid
PubChem CID152553423
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid
SMILESCCCCC(CCC)C(C(=O)O)C(C(=O)O)C(C)CC(C)(C)C
InChIInChI=1S/C19H36O4/c1-7-9-11-14(10-8-2)16(18(22)23)15(17(20)21)13(3)12-19(4,5)6/h13-16H,7-12H2,1-6H3,(H,20,21)(H,22,23)
InChIKeyYNYUCYOXRHSJEO-UHFFFAOYSA-N
XLogP5.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398
2-(2,2-dimethylheptan-4-yl)propanedioic acid
CID 166748361
2,2,4,5-tetramethylnonane
CID 57490937
2-butyl-5-methyl-4-propyloctanoic acid
CID 151741912
(2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid
CID 122044614
2-(2,2-dimethylpropyl)undecanoic acid
CID 20558318
2-nonan-5-ylhexanedioic acid
CID 19830332
4,5-diethylnonane
CID 21188862
2-butyl-2-ethyl-4,4,6-trimethyl-7-propyloctanedioic acid
CID 150936957
phosphane;2-propylhexanoic acid
CID 87429538
2,2,3-trimethyl-4-propyloctane
CID 57492614
2-hydroxy-3,5,5-trimethylhexanoic acid
CID 83906054

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid?
The IUPAC name of 2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid (CID 152553423) is 2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid.
What is the SMILES notation for 2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid?
The canonical SMILES for 2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid is CCCCC(CCC)C(C(=O)O)C(C(=O)O)C(C)CC(C)(C)C.
What is the InChIKey of 2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid?
The InChIKey is YNYUCYOXRHSJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-7-9-11-14(10-8-2)16(18(22)23)15(17(20)21)13(3)12-19(4,5)6/h13-16H,7-12H2,1-6H3,(H,20,21)(H,22,23).
What are the key properties of 2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid?
2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid has a molecular weight of 328.49 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentan-2-yl)-3-octan-4-ylbutanedioic acid is sourced from PubChem (CID 152553423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).