(E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one

C7H12O2 — CID 164675408

IUPAC(E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one
SMILESC/C=C(/C(C)=O)[C@@H](C)O
InChIInChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h4-5,8H,1-3H3/b7-4+/t5-/m1/s1
InChIKeyQBGVCOZAKXNDAO-XHGAIERPSA-N
MW128.17 g/mol
LogP0.90
Rot. Bonds2

About (E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one

(E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one (PubChem CID 164675408) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one
PubChem CID164675408
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one
SMILESC/C=C(/C(C)=O)[C@@H](C)O
InChIInChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h4-5,8H,1-3H3/b7-4+/t5-/m1/s1
InChIKeyQBGVCOZAKXNDAO-XHGAIERPSA-N
XLogP0.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Hydroxymethyl)cyclopent-2-en-1-one
CID 328561
4-Hydroxycyclopent-2-en-1-one
CID 4169160
4-Hydroxymethyltoluquinone
CID 99134
(2E,6R)-6-hydroxyocta-2,7-dien-4-one
CID 162937710
4-Hydroxy-2-cyclopentenone
CID 124711
2-Hydroxymethyl-3-propylcyclohexa-2,5-diene-1,4-dione
CID 89802680
2-Cyclopenten-1-one, 4-hydroxy-3-methyl-
CID 10796718
(4S)-4-hydroxy-2-methylcyclopent-2-en-1-one
CID 11007846
(R)-4-Hydroxycyclopent-2-enone
CID 6558436
Isotretinoin Impurity 18
CID 11218067
2-Cyclopenten-1-one, 4-hydroxy-2-methyl-
CID 11804707
(4S,5R)-4-hydroxy-5-methylcyclopent-2-en-1-one
CID 11829390

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one?
The IUPAC name of (E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one (CID 164675408) is (E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one.
What is the SMILES notation for (E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one?
The canonical SMILES for (E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one is C/C=C(/C(C)=O)[C@@H](C)O.
What is the InChIKey of (E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one?
The InChIKey is QBGVCOZAKXNDAO-XHGAIERPSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h4-5,8H,1-3H3/b7-4+/t5-/m1/s1.
What are the key properties of (E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one?
(E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one has a molecular weight of 128.17 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R)-1-hydroxyethyl]pent-3-en-2-one is sourced from PubChem (CID 164675408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).