ethyl (E,2R)-2-hydroxyhept-3-enoate

C9H16O3 — CID 134897229

IUPACethyl (E,2R)-2-hydroxyhept-3-enoate
SMILESCCC/C=C/[C@@H](O)C(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-6-7-8(10)9(11)12-4-2/h6-8,10H,3-5H2,1-2H3/b7-6+/t8-/m1/s1
InChIKeyJDNWICIKSSQWCH-HYDMIIDASA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds5

About ethyl (E,2R)-2-hydroxyhept-3-enoate

ethyl (E,2R)-2-hydroxyhept-3-enoate (PubChem CID 134897229) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl (E,2R)-2-hydroxyhept-3-enoate.

Molecular Properties

Compound Nameethyl (E,2R)-2-hydroxyhept-3-enoate
PubChem CID134897229
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl (E,2R)-2-hydroxyhept-3-enoate
SMILESCCC/C=C/[C@@H](O)C(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-6-7-8(10)9(11)12-4-2/h6-8,10H,3-5H2,1-2H3/b7-6+/t8-/m1/s1
InChIKeyJDNWICIKSSQWCH-HYDMIIDASA-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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Related Compounds

3-Hexenyl lactate, (3Z)-
CID 5364231
[(E)-oct-3-enyl] 2-hydroxybutanoate
CID 71460897
[(Z)-oct-3-enyl] 2-hydroxybutanoate
CID 71462591
[(E)-oct-4-enyl] 2-hydroxybutanoate
CID 71462592
(E)-hex-2-enyl lactate
CID 6366079
[(Z)-oct-4-enyl] 2-hydroxybutanoate
CID 71457233
methyl (E,2S)-2-hydroxyoctadec-3-enoate
CID 14376443
Ethyl 2-hydroxybut-3-enoate
CID 13271482
2-Hydroxypent-3-enoic acid
CID 13536808
Propyl 2-hydroxybut-3-enoate
CID 130122526
[(E,2S)-2-hydroxytridec-3-en-5,7,9,11-tetraynyl] acetate
CID 162938356
[(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate
CID 162944620

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R)-2-hydroxyhept-3-enoate?
The IUPAC name of ethyl (E,2R)-2-hydroxyhept-3-enoate (CID 134897229) is ethyl (E,2R)-2-hydroxyhept-3-enoate.
What is the SMILES notation for ethyl (E,2R)-2-hydroxyhept-3-enoate?
The canonical SMILES for ethyl (E,2R)-2-hydroxyhept-3-enoate is CCC/C=C/[C@@H](O)C(=O)OCC.
What is the InChIKey of ethyl (E,2R)-2-hydroxyhept-3-enoate?
The InChIKey is JDNWICIKSSQWCH-HYDMIIDASA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-6-7-8(10)9(11)12-4-2/h6-8,10H,3-5H2,1-2H3/b7-6+/t8-/m1/s1.
What are the key properties of ethyl (E,2R)-2-hydroxyhept-3-enoate?
ethyl (E,2R)-2-hydroxyhept-3-enoate 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 ethyl (E,2R)-2-hydroxyhept-3-enoate is sourced from PubChem (CID 134897229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).