(2E)-2-(hydroxymethylidene)pentanoic acid

C6H10O3 — CID 88655621

IUPAC(2E)-2-(hydroxymethylidene)pentanoic acid
SMILESCCC/C(=C\O)C(=O)O
InChIInChI=1S/C6H10O3/c1-2-3-5(4-7)6(8)9/h4,7H,2-3H2,1H3,(H,8,9)/b5-4+
InChIKeyKAGHJASMXXISML-SNAWJCMRSA-N
MW130.14 g/mol
LogP1.31
Rot. Bonds3

About (2E)-2-(hydroxymethylidene)pentanoic acid

(2E)-2-(hydroxymethylidene)pentanoic acid (PubChem CID 88655621) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is (2E)-2-(hydroxymethylidene)pentanoic acid.

Molecular Properties

Compound Name(2E)-2-(hydroxymethylidene)pentanoic acid
PubChem CID88655621
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name(2E)-2-(hydroxymethylidene)pentanoic acid
SMILESCCC/C(=C\O)C(=O)O
InChIInChI=1S/C6H10O3/c1-2-3-5(4-7)6(8)9/h4,7H,2-3H2,1H3,(H,8,9)/b5-4+
InChIKeyKAGHJASMXXISML-SNAWJCMRSA-N
XLogP1.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 51.31
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

2-(hydroxymethylidene)hexanoic acid
CID 87593168
(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
2-propylhex-2-enedioic acid
CID 163107431
2-(acetyloxymethylidene)pentanoic acid
CID 175032369
2-propyldeca-2,4-dienoic acid
CID 54309324
(2Z)-2-ethylideneicosanoic acid
CID 130276561
2-propylpentanoic acid;2-propylpent-2-enoic acid
CID 161489381
2-(2-methylprop-2-enoyloxymethylidene)pentanoic acid
CID 91478998
2-[(4-chlorophenyl)methylidene]pentanoic acid
CID 3248442
oxalic acid;pentane
CID 158926498
[(E)-1,2-dihydroxyethenyl] butanoate
CID 88981907
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(hydroxymethylidene)pentanoic acid?
The IUPAC name of (2E)-2-(hydroxymethylidene)pentanoic acid (CID 88655621) is (2E)-2-(hydroxymethylidene)pentanoic acid.
What is the SMILES notation for (2E)-2-(hydroxymethylidene)pentanoic acid?
The canonical SMILES for (2E)-2-(hydroxymethylidene)pentanoic acid is CCC/C(=C\O)C(=O)O.
What is the InChIKey of (2E)-2-(hydroxymethylidene)pentanoic acid?
The InChIKey is KAGHJASMXXISML-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H10O3/c1-2-3-5(4-7)6(8)9/h4,7H,2-3H2,1H3,(H,8,9)/b5-4+.
What are the key properties of (2E)-2-(hydroxymethylidene)pentanoic acid?
(2E)-2-(hydroxymethylidene)pentanoic acid has a molecular weight of 130.14 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(hydroxymethylidene)pentanoic acid is sourced from PubChem (CID 88655621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).