2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid

C6H8O5 — CID 173434225

IUPAC2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid
SMILESC=CCC(C(=O)O)=C(O)OO
InChIInChI=1S/C6H8O5/c1-2-3-4(5(7)8)6(9)11-10/h2,9-10H,1,3H2,(H,7,8)
InChIKeyKITZZEOKQOOVSD-UHFFFAOYSA-N
MW160.12 g/mol
LogP0.91
Rot. Bonds4

About 2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid

2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid (PubChem CID 173434225) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid.

Molecular Properties

Compound Name2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid
PubChem CID173434225
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid
SMILESC=CCC(C(=O)O)=C(O)OO
InChIInChI=1S/C6H8O5/c1-2-3-4(5(7)8)6(9)11-10/h2,9-10H,1,3H2,(H,7,8)
InChIKeyKITZZEOKQOOVSD-UHFFFAOYSA-N
XLogP0.91
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(E)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 87162043
3-amino-2-prop-2-enylhexa-2,5-dienoic acid
CID 87149470
(2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid
CID 67788544
bis(prop-2-enyl) (Z)-but-2-enedioate;(Z)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 119024225
2-(1-fluoroethylidene)pent-4-enoic acid
CID 87744885
2-pentyl-3-prop-2-enylbut-2-enedioic acid
CID 173366116
(213C)pent-4-en-2-one
CID 173180315
(E)-5-hydroxy-2-methoxy-2,6,6-trimethyl-4-prop-2-enylhept-4-en-3-one
CID 7048829
3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid
CID 174755291
ethene;2-methylidenepent-4-enoic acid
CID 174232070
(Z)-2-propan-2-yl-3-prop-2-enylbut-2-enedioate
CID 23164246
methyl 2-(1-aminoethylidene)pent-4-enoate
CID 173444359

Frequently Asked Questions

What is the IUPAC name of 2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid?
The IUPAC name of 2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid (CID 173434225) is 2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid.
What is the SMILES notation for 2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid?
The canonical SMILES for 2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid is C=CCC(C(=O)O)=C(O)OO.
What is the InChIKey of 2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid?
The InChIKey is KITZZEOKQOOVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-2-3-4(5(7)8)6(9)11-10/h2,9-10H,1,3H2,(H,7,8).
What are the key properties of 2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid?
2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid has a molecular weight of 160.12 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid is sourced from PubChem (CID 173434225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).