[(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate

C12H18O4 — CID 102443004

IUPAC[(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate
SMILESC=CC(=O)CC[C@@H](C)OC(=O)C[C@H](O)C=C
InChIInChI=1S/C12H18O4/c1-4-10(13)7-6-9(3)16-12(15)8-11(14)5-2/h4-5,9,11,14H,1-2,6-8H2,3H3/t9-,11-/m1/s1
InChIKeyHBKUWVRDGGOYLD-MWLCHTKSSA-N
MW226.27 g/mol
LogP1.39
Rot. Bonds8

About [(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate

[(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate (PubChem CID 102443004) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate.

Molecular Properties

Compound Name[(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate
PubChem CID102443004
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate
SMILESC=CC(=O)CC[C@@H](C)OC(=O)C[C@H](O)C=C
InChIInChI=1S/C12H18O4/c1-4-10(13)7-6-9(3)16-12(15)8-11(14)5-2/h4-5,9,11,14H,1-2,6-8H2,3H3/t9-,11-/m1/s1
InChIKeyHBKUWVRDGGOYLD-MWLCHTKSSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-oxohept-6-en-2-yl prop-2-enoate
CID 23534043
5-hydroxyhepta-1,6-dien-3-one
CID 157461743
[(2R,4S)-4-methoxy-6-oxonon-8-en-2-yl] (3S)-3-hydroxypent-4-enoate
CID 154711796
4-prop-2-enoyloxypentanoic acid
CID 87568780
[(2R)-4-hydroxybutan-2-yl] (3R)-3-hydroxybutanoate
CID 155647482
6-methylnon-1-en-3-one
CID 173408928
6-ethyloct-1-en-3-one
CID 83963336
[(2S,3R)-3-hydroxypent-4-en-2-yl] (4R,5S)-4-hydroxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate
CID 24770706
[(Z)-7-(2,2-dichlorocyclopropyl)hept-6-en-2-yl] 4-oxohex-5-enoate
CID 10925634
2-(3-oxopent-4-enyl)propanedioic acid
CID 139725128
2-methylidene-5-prop-2-enoyloxyhexanoic acid
CID 87125113
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate?
The IUPAC name of [(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate (CID 102443004) is [(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate.
What is the SMILES notation for [(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate?
The canonical SMILES for [(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate is C=CC(=O)CC[C@@H](C)OC(=O)C[C@H](O)C=C.
What is the InChIKey of [(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate?
The InChIKey is HBKUWVRDGGOYLD-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-10(13)7-6-9(3)16-12(15)8-11(14)5-2/h4-5,9,11,14H,1-2,6-8H2,3H3/t9-,11-/m1/s1.
What are the key properties of [(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate?
[(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate is sourced from PubChem (CID 102443004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).