hex-2-enyl 2-hydroxypropanoate

C9H16O3 — CID 3020789

IUPAChex-2-enyl 2-hydroxypropanoate
SMILESCCCC=CCOC(=O)C(C)O
InChIInChI=1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyCLRYHPFNHRAPPN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds5

About hex-2-enyl 2-hydroxypropanoate

hex-2-enyl 2-hydroxypropanoate (PubChem CID 3020789) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is hex-2-enyl 2-hydroxypropanoate.

Molecular Properties

Compound Namehex-2-enyl 2-hydroxypropanoate
PubChem CID3020789
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namehex-2-enyl 2-hydroxypropanoate
SMILESCCCC=CCOC(=O)C(C)O
InChIInChI=1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyCLRYHPFNHRAPPN-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 hex-2-enyl 2-hydroxypropanoate?
The IUPAC name of hex-2-enyl 2-hydroxypropanoate (CID 3020789) is hex-2-enyl 2-hydroxypropanoate.
What is the SMILES notation for hex-2-enyl 2-hydroxypropanoate?
The canonical SMILES for hex-2-enyl 2-hydroxypropanoate is CCCC=CCOC(=O)C(C)O.
What is the InChIKey of hex-2-enyl 2-hydroxypropanoate?
The InChIKey is CLRYHPFNHRAPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h5-6,8,10H,3-4,7H2,1-2H3.
What are the key properties of hex-2-enyl 2-hydroxypropanoate?
hex-2-enyl 2-hydroxypropanoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-enyl 2-hydroxypropanoate is sourced from PubChem (CID 3020789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).