4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid

C16H26O8 — CID 174261681

IUPAC4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid
SMILESCCC(CC(C(=O)O)(C(=O)O)C(C)C)C(C(=O)O)(C(=O)O)C(C)C
InChIInChI=1S/C16H26O8/c1-6-10(16(9(4)5,13(21)22)14(23)24)7-15(8(2)3,11(17)18)12(19)20/h8-10H,6-7H2,1-5H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyDVKCDSWSEBWDJN-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.03
Rot. Bonds10

About 4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid

4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid (PubChem CID 174261681) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid.

Molecular Properties

Compound Name4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid
PubChem CID174261681
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid
SMILESCCC(CC(C(=O)O)(C(=O)O)C(C)C)C(C(=O)O)(C(=O)O)C(C)C
InChIInChI=1S/C16H26O8/c1-6-10(16(9(4)5,13(21)22)14(23)24)7-15(8(2)3,11(17)18)12(19)20/h8-10H,6-7H2,1-5H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyDVKCDSWSEBWDJN-UHFFFAOYSA-N
XLogP2.03
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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3-ethyl-2,2-difluoropentanoic acid
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2,2-di(heptan-4-yl)propanedioic acid
CID 91100527
2-methoxycarbonyl-2-propan-2-ylpentanoic acid
CID 174500981
2-(aminomethyl)-3-ethyl-2-(2-methylpropyl)pentanoic acid
CID 106488970
2,3-diethyl-2-hydroxypentanoic acid
CID 79303581
(2S)-2-amino-2-ethyl-3-methylbutanoic acid
CID 54561958
2-propan-2-yl-2-prop-2-enoyloctadecanoic acid
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CID 175037504

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid?
The IUPAC name of 4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid (CID 174261681) is 4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid.
What is the SMILES notation for 4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid?
The canonical SMILES for 4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid is CCC(CC(C(=O)O)(C(=O)O)C(C)C)C(C(=O)O)(C(=O)O)C(C)C.
What is the InChIKey of 4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid?
The InChIKey is DVKCDSWSEBWDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-6-10(16(9(4)5,13(21)22)14(23)24)7-15(8(2)3,11(17)18)12(19)20/h8-10H,6-7H2,1-5H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid?
4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 2.03, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,7-dimethyloctane-2,2,5,5-tetracarboxylic acid is sourced from PubChem (CID 174261681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).