2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid

C18H34O4 — CID 175458256

IUPAC2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid
SMILESCCCCCCCC(CC)(C(=O)O)C(C)(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H34O4/c1-7-9-10-11-12-13-18(8-2,15(21)22)17(6,14(19)20)16(3,4)5/h7-13H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyXBTQXOLCKYSXMB-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.96
Rot. Bonds10

About 2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid

2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid (PubChem CID 175458256) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid.

Molecular Properties

Compound Name2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid
PubChem CID175458256
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid
SMILESCCCCCCCC(CC)(C(=O)O)C(C)(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H34O4/c1-7-9-10-11-12-13-18(8-2,15(21)22)17(6,14(19)20)16(3,4)5/h7-13H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyXBTQXOLCKYSXMB-UHFFFAOYSA-N
XLogP4.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 150650592
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2,2,3-tributyl-3-methyloctanoic acid
CID 141094903
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-tert-butyl-2-decylpropanedioic acid
CID 139411114
2,2,3,3,4,4-hexadodecyloctadecanoic acid
CID 90043228
2-methyl-3,3-dioctyl-2-sulfobutanedioic acid
CID 141499574
2-hydroxy-2-pentyloctanoic acid
CID 18462834
2-decyl-2-methyltetradecanoic acid
CID 611890
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2,2-dimethyldocosanoic acid
CID 23471202

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid?
The IUPAC name of 2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid (CID 175458256) is 2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid.
What is the SMILES notation for 2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid?
The canonical SMILES for 2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid is CCCCCCCC(CC)(C(=O)O)C(C)(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid?
The InChIKey is XBTQXOLCKYSXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-7-9-10-11-12-13-18(8-2,15(21)22)17(6,14(19)20)16(3,4)5/h7-13H2,1-6H3,(H,19,20)(H,21,22).
What are the key properties of 2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid?
2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid has a molecular weight of 314.47 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid is sourced from PubChem (CID 175458256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).