2-(hydroxymethylidene)hexanoic acid

C7H12O3 — CID 87593168

IUPAC2-(hydroxymethylidene)hexanoic acid
SMILESCCCCC(=CO)C(=O)O
InChIInChI=1S/C7H12O3/c1-2-3-4-6(5-8)7(9)10/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyIAGPIXGKKHWCBV-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.70
Rot. Bonds4

About 2-(hydroxymethylidene)hexanoic acid

2-(hydroxymethylidene)hexanoic acid (PubChem CID 87593168) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-(hydroxymethylidene)hexanoic acid.

Molecular Properties

Compound Name2-(hydroxymethylidene)hexanoic acid
PubChem CID87593168
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-(hydroxymethylidene)hexanoic acid
SMILESCCCCC(=CO)C(=O)O
InChIInChI=1S/C7H12O3/c1-2-3-4-6(5-8)7(9)10/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyIAGPIXGKKHWCBV-UHFFFAOYSA-N
XLogP1.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
(2E)-2-(hydroxymethylidene)pentanoic acid
CID 88655621
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
(2Z)-2-ethylideneicosanoic acid
CID 130276561
acetic acid;(2Z)-2-ethylideneheptanoic acid
CID 87790702
acetic acid;2-ethylideneheptanoic acid
CID 161103841
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(2E)-2-benzylidenehexanoic acid
CID 5354388
copper;2-oxohexanoic acid
CID 88811226
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
oxalic acid;pentane
CID 158926498

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylidene)hexanoic acid?
The IUPAC name of 2-(hydroxymethylidene)hexanoic acid (CID 87593168) is 2-(hydroxymethylidene)hexanoic acid.
What is the SMILES notation for 2-(hydroxymethylidene)hexanoic acid?
The canonical SMILES for 2-(hydroxymethylidene)hexanoic acid is CCCCC(=CO)C(=O)O.
What is the InChIKey of 2-(hydroxymethylidene)hexanoic acid?
The InChIKey is IAGPIXGKKHWCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-2-3-4-6(5-8)7(9)10/h5,8H,2-4H2,1H3,(H,9,10).
What are the key properties of 2-(hydroxymethylidene)hexanoic acid?
2-(hydroxymethylidene)hexanoic acid has a molecular weight of 144.17 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylidene)hexanoic acid is sourced from PubChem (CID 87593168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).