formic acid;3-methylhexanedioic acid

C8H14O6 — CID 91009352

IUPACformic acid;3-methylhexanedioic acid
SMILESCC(CCC(=O)O)CC(=O)O.O=CO
InChIInChI=1S/C7H12O4.CH2O2/c1-5(4-7(10)11)2-3-6(8)9;2-1-3/h5H,2-4H2,1H3,(H,8,9)(H,10,11);1H,(H,2,3)
InChIKeyGHTXBEMSCDCYEB-UHFFFAOYSA-N
MW206.19 g/mol
LogP0.66
Rot. Bonds5

About formic acid;3-methylhexanedioic acid

formic acid;3-methylhexanedioic acid (PubChem CID 91009352) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is formic acid;3-methylhexanedioic acid.

Molecular Properties

Compound Nameformic acid;3-methylhexanedioic acid
PubChem CID91009352
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Nameformic acid;3-methylhexanedioic acid
SMILESCC(CCC(=O)O)CC(=O)O.O=CO
InChIInChI=1S/C7H12O4.CH2O2/c1-5(4-7(10)11)2-3-6(8)9;2-1-3/h5H,2-4H2,1H3,(H,8,9)(H,10,11);1H,(H,2,3)
InChIKeyGHTXBEMSCDCYEB-UHFFFAOYSA-N
XLogP0.66
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylhexanedioic acid;dihydrobromide
CID 172737269
3-methyl-6-oxohexanoic acid
CID 73196600
3,6-dimethylhept-6-enoic acid
CID 114477602
3-methylicosanedioic acid
CID 87117627
2-methylpentanedioic acid;3-methylpentanedioic acid
CID 159942344
(3R)-3-methyltetradecanedioic acid
CID 142577447
(3S)-3-methylhept-6-enoic acid
CID 11815469
(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
strontium;hydride;3-methylpentanedioic acid
CID 173490798
5,9-dimethyldec-8-enoic acid;3,7-dimethyloct-6-enoic acid
CID 175919951
(3R)-4-amino-3-methylbutanoic acid;hydrochloride
CID 87721123
4-amino-3-methylbutanoic acid;2-methylpropane
CID 143811203

Frequently Asked Questions

What is the IUPAC name of formic acid;3-methylhexanedioic acid?
The IUPAC name of formic acid;3-methylhexanedioic acid (CID 91009352) is formic acid;3-methylhexanedioic acid.
What is the SMILES notation for formic acid;3-methylhexanedioic acid?
The canonical SMILES for formic acid;3-methylhexanedioic acid is CC(CCC(=O)O)CC(=O)O.O=CO.
What is the InChIKey of formic acid;3-methylhexanedioic acid?
The InChIKey is GHTXBEMSCDCYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.CH2O2/c1-5(4-7(10)11)2-3-6(8)9;2-1-3/h5H,2-4H2,1H3,(H,8,9)(H,10,11);1H,(H,2,3).
What are the key properties of formic acid;3-methylhexanedioic acid?
formic acid;3-methylhexanedioic acid has a molecular weight of 206.19 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-methylhexanedioic acid is sourced from PubChem (CID 91009352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).