2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid

C19H36O4 — CID 87568594

IUPAC2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid
SMILESCCC(CC)CC(CCC(C)C(=O)O)(CC(CC)CC)C(=O)O
InChIInChI=1S/C19H36O4/c1-6-15(7-2)12-19(18(22)23,13-16(8-3)9-4)11-10-14(5)17(20)21/h14-16H,6-13H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyWAHVWYPHNNXSQR-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.21
Rot. Bonds13

About 2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid

2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid (PubChem CID 87568594) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid.

Molecular Properties

Compound Name2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid
PubChem CID87568594
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid
SMILESCCC(CC)CC(CCC(C)C(=O)O)(CC(CC)CC)C(=O)O
InChIInChI=1S/C19H36O4/c1-6-15(7-2)12-19(18(22)23,13-16(8-3)9-4)11-10-14(5)17(20)21/h14-16H,6-13H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyWAHVWYPHNNXSQR-UHFFFAOYSA-N
XLogP5.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid
CID 87569454
2,2-bis(2-ethylbutyl)dodecanedioic acid
CID 87567493
pentane-1,1,1,4-tetracarboxylic acid
CID 175062617
2,2-bis(2-ethylhexyl)icosanedioic acid
CID 87117283
CID 159174397
CID 159174397
calcium;hydride;2-methylhexanoic acid
CID 173227921
methane;(2S)-2-methylbutanoic acid
CID 159302978
ethane;2-methylbutanoic acid
CID 87621166
iron;2-methylbutanoic acid
CID 175205801
CID 88513173
CID 88513173
bis(2-methylbutanoic acid);nickel
CID 170549792
butane-1,1,1,3-tetracarboxylic acid
CID 91030692

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid?
The IUPAC name of 2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid (CID 87568594) is 2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid.
What is the SMILES notation for 2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid?
The canonical SMILES for 2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid is CCC(CC)CC(CCC(C)C(=O)O)(CC(CC)CC)C(=O)O.
What is the InChIKey of 2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid?
The InChIKey is WAHVWYPHNNXSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-6-15(7-2)12-19(18(22)23,13-16(8-3)9-4)11-10-14(5)17(20)21/h14-16H,6-13H2,1-5H3,(H,20,21)(H,22,23).
What are the key properties of 2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid?
2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid has a molecular weight of 328.49 g/mol, XLogP of 5.21, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-ethylbutyl)-5-methylhexanedioic acid is sourced from PubChem (CID 87568594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).