(E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one

C10H16O3 — CID 73334404

IUPAC(E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one
SMILESC/C=C/C(=O)C[C@H]1C[C@@H](O)CCO1
InChIInChI=1S/C10H16O3/c1-2-3-8(11)6-10-7-9(12)4-5-13-10/h2-3,9-10,12H,4-7H2,1H3/b3-2+/t9-,10-/m0/s1
InChIKeyXAUNHJUQNVIPMK-AQHVTNBVSA-N
MW184.24 g/mol
LogP1.06
Rot. Bonds3

About (E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one

(E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one (PubChem CID 73334404) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is (E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one
PubChem CID73334404
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name(E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one
SMILESC/C=C/C(=O)C[C@H]1C[C@@H](O)CCO1
InChIInChI=1S/C10H16O3/c1-2-3-8(11)6-10-7-9(12)4-5-13-10/h2-3,9-10,12H,4-7H2,1H3/b3-2+/t9-,10-/m0/s1
InChIKeyXAUNHJUQNVIPMK-AQHVTNBVSA-N
XLogP1.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one?
The IUPAC name of (E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one (CID 73334404) is (E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one?
The canonical SMILES for (E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one is C/C=C/C(=O)C[C@H]1C[C@@H](O)CCO1.
What is the InChIKey of (E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one?
The InChIKey is XAUNHJUQNVIPMK-AQHVTNBVSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-3-8(11)6-10-7-9(12)4-5-13-10/h2-3,9-10,12H,4-7H2,1H3/b3-2+/t9-,10-/m0/s1.
What are the key properties of (E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one?
(E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one has a molecular weight of 184.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,4S)-4-hydroxyoxan-2-yl]pent-3-en-2-one is sourced from PubChem (CID 73334404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).