[(3S)-hex-5-en-3-yl] but-3-enoate

C10H16O2 — CID 135044944

IUPAC[(3S)-hex-5-en-3-yl] but-3-enoate
SMILESC=CCC(=O)O[C@@H](CC)CC=C
InChIInChI=1S/C10H16O2/c1-4-7-9(6-3)12-10(11)8-5-2/h4-5,9H,1-2,6-8H2,3H3/t9-/m0/s1
InChIKeyBEENFGYKOSITFR-VIFPVBQESA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds6

About [(3S)-hex-5-en-3-yl] but-3-enoate

[(3S)-hex-5-en-3-yl] but-3-enoate (PubChem CID 135044944) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is [(3S)-hex-5-en-3-yl] but-3-enoate.

Molecular Properties

Compound Name[(3S)-hex-5-en-3-yl] but-3-enoate
PubChem CID135044944
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name[(3S)-hex-5-en-3-yl] but-3-enoate
SMILESC=CCC(=O)O[C@@H](CC)CC=C
InChIInChI=1S/C10H16O2/c1-4-7-9(6-3)12-10(11)8-5-2/h4-5,9H,1-2,6-8H2,3H3/t9-/m0/s1
InChIKeyBEENFGYKOSITFR-VIFPVBQESA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-hex-5-en-3-yl] but-3-enoate?
The IUPAC name of [(3S)-hex-5-en-3-yl] but-3-enoate (CID 135044944) is [(3S)-hex-5-en-3-yl] but-3-enoate.
What is the SMILES notation for [(3S)-hex-5-en-3-yl] but-3-enoate?
The canonical SMILES for [(3S)-hex-5-en-3-yl] but-3-enoate is C=CCC(=O)O[C@@H](CC)CC=C.
What is the InChIKey of [(3S)-hex-5-en-3-yl] but-3-enoate?
The InChIKey is BEENFGYKOSITFR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16O2/c1-4-7-9(6-3)12-10(11)8-5-2/h4-5,9H,1-2,6-8H2,3H3/t9-/m0/s1.
What are the key properties of [(3S)-hex-5-en-3-yl] but-3-enoate?
[(3S)-hex-5-en-3-yl] but-3-enoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-hex-5-en-3-yl] but-3-enoate is sourced from PubChem (CID 135044944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).