4-ethyl-4-formylheptanedioic acid

C10H16O5 — CID 102446451

IUPAC4-ethyl-4-formylheptanedioic acid
SMILESCCC(C=O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C10H16O5/c1-2-10(7-11,5-3-8(12)13)6-4-9(14)15/h7H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyKBZUUGVCAMPLNH-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.31
Rot. Bonds8

About 4-ethyl-4-formylheptanedioic acid

4-ethyl-4-formylheptanedioic acid (PubChem CID 102446451) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 4-ethyl-4-formylheptanedioic acid.

Molecular Properties

Compound Name4-ethyl-4-formylheptanedioic acid
PubChem CID102446451
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name4-ethyl-4-formylheptanedioic acid
SMILESCCC(C=O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C10H16O5/c1-2-10(7-11,5-3-8(12)13)6-4-9(14)15/h7H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyKBZUUGVCAMPLNH-UHFFFAOYSA-N
XLogP1.31
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-4-hydroxyhexanoic acid
CID 18462839
4,4-dimethylhexanoic acid
CID 12563914
4-formyl-5-hydroxy-4-methylpentanoic acid
CID 123307328
2-ethyl-2-(hydroxymethyl)pentanal
CID 19088220
4,4-diethylheptanoic acid
CID 155796447
(2R)-2-amino-2-formylpentanedioic acid
CID 90902003
4-methyl-4-phosphorosohexanoic acid
CID 174865443
4-methyl-4-propylheptanoic acid
CID 155199633
4-cyano-4-hydroxyhexanoic acid
CID 175365239
4-bromo-4-methyl-6-oxohexanoic acid
CID 175480770
4,4-dihydroxyheptanedioic acid
CID 87892288
4-(2-amino-2-methylpropoxy)-4-methylhexanoic acid
CID 88969016

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-formylheptanedioic acid?
The IUPAC name of 4-ethyl-4-formylheptanedioic acid (CID 102446451) is 4-ethyl-4-formylheptanedioic acid.
What is the SMILES notation for 4-ethyl-4-formylheptanedioic acid?
The canonical SMILES for 4-ethyl-4-formylheptanedioic acid is CCC(C=O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-ethyl-4-formylheptanedioic acid?
The InChIKey is KBZUUGVCAMPLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-2-10(7-11,5-3-8(12)13)6-4-9(14)15/h7H,2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-ethyl-4-formylheptanedioic acid?
4-ethyl-4-formylheptanedioic acid has a molecular weight of 216.23 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-formylheptanedioic acid is sourced from PubChem (CID 102446451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).