pentan-2-yl 5,6-dihydroxyhex-2-enoate

C11H20O4 — CID 175300453

IUPACpentan-2-yl 5,6-dihydroxyhex-2-enoate
SMILESCCCC(C)OC(=O)C=CCC(O)CO
InChIInChI=1S/C11H20O4/c1-3-5-9(2)15-11(14)7-4-6-10(13)8-12/h4,7,9-10,12-13H,3,5-6,8H2,1-2H3
InChIKeyAZBLVJYNHCTJIW-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.02
Rot. Bonds7

About pentan-2-yl 5,6-dihydroxyhex-2-enoate

pentan-2-yl 5,6-dihydroxyhex-2-enoate (PubChem CID 175300453) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is pentan-2-yl 5,6-dihydroxyhex-2-enoate.

Molecular Properties

Compound Namepentan-2-yl 5,6-dihydroxyhex-2-enoate
PubChem CID175300453
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namepentan-2-yl 5,6-dihydroxyhex-2-enoate
SMILESCCCC(C)OC(=O)C=CCC(O)CO
InChIInChI=1S/C11H20O4/c1-3-5-9(2)15-11(14)7-4-6-10(13)8-12/h4,7,9-10,12-13H,3,5-6,8H2,1-2H3
InChIKeyAZBLVJYNHCTJIW-UHFFFAOYSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

pentan-2-yl pent-2-enoate
CID 86013956
[(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate
CID 98475365
4-pent-2-enoyloxy-2-propylpentanoic acid
CID 173459774
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
(5S)-5,6-dihydroxyhex-2-enoic acid
CID 56608082
hexan-2-yl 3-hydroxyprop-2-enoate
CID 173374919
methyl (E)-5-hydroxydec-2-enoate
CID 134979817
1-hydroxyethyl hex-2-enoate
CID 175435147
sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
5-[5-(3-hydroxybutoxy)hex-2-enoyloxy]hex-2-enoic acid
CID 87869498
3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate
CID 175603120
azane;pentan-2-yl acetate
CID 174372937

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 5,6-dihydroxyhex-2-enoate?
The IUPAC name of pentan-2-yl 5,6-dihydroxyhex-2-enoate (CID 175300453) is pentan-2-yl 5,6-dihydroxyhex-2-enoate.
What is the SMILES notation for pentan-2-yl 5,6-dihydroxyhex-2-enoate?
The canonical SMILES for pentan-2-yl 5,6-dihydroxyhex-2-enoate is CCCC(C)OC(=O)C=CCC(O)CO.
What is the InChIKey of pentan-2-yl 5,6-dihydroxyhex-2-enoate?
The InChIKey is AZBLVJYNHCTJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-5-9(2)15-11(14)7-4-6-10(13)8-12/h4,7,9-10,12-13H,3,5-6,8H2,1-2H3.
What are the key properties of pentan-2-yl 5,6-dihydroxyhex-2-enoate?
pentan-2-yl 5,6-dihydroxyhex-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 5,6-dihydroxyhex-2-enoate is sourced from PubChem (CID 175300453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).