2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid

C20H38O4 — CID 152586889

IUPAC2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid
SMILESCCCC(CCCCC(CC)C(=O)O)(C(=O)O)C(C)CC(C)(C)C
InChIInChI=1S/C20H38O4/c1-7-12-20(18(23)24,15(3)14-19(4,5)6)13-10-9-11-16(8-2)17(21)22/h15-16H,7-14H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyYUQOFAOLAAGLOQ-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.60
Rot. Bonds12

About 2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid

2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid (PubChem CID 152586889) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid.

Molecular Properties

Compound Name2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid
PubChem CID152586889
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid
SMILESCCCC(CCCCC(CC)C(=O)O)(C(=O)O)C(C)CC(C)(C)C
InChIInChI=1S/C20H38O4/c1-7-12-20(18(23)24,15(3)14-19(4,5)6)13-10-9-11-16(8-2)17(21)22/h15-16H,7-14H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyYUQOFAOLAAGLOQ-UHFFFAOYSA-N
XLogP5.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.60
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

3-methyl-2-octyl-2-propylundecanoic acid
CID 91171107
2-(2,2-dimethylpropyl)undecanoic acid
CID 20558318
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
(2R)-2-ethyldodecanoic acid
CID 98093060
2-ethylnonanoic acid;2,2,2-trifluoroacetic acid
CID 175106735
2,7-dibutyl-2,3-dipropyloctanedioic acid
CID 19091049
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
copper 2-ethylhexanoic acid
CID 54604905
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
2-ethylhexanoic acid;palladium(2+)
CID 18629949
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid?
The IUPAC name of 2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid (CID 152586889) is 2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid.
What is the SMILES notation for 2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid?
The canonical SMILES for 2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid is CCCC(CCCCC(CC)C(=O)O)(C(=O)O)C(C)CC(C)(C)C.
What is the InChIKey of 2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid?
The InChIKey is YUQOFAOLAAGLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-7-12-20(18(23)24,15(3)14-19(4,5)6)13-10-9-11-16(8-2)17(21)22/h15-16H,7-14H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid?
2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid has a molecular weight of 342.52 g/mol, XLogP of 5.60, 12 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)-7-ethyl-2-propyloctanedioic acid is sourced from PubChem (CID 152586889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).