trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one

C8H10O4 — CID 174405716

IUPACtrans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one
SMILESCCO[C@@H]1C(=C=O)C(=O)[C@H]1CO
InChIInChI=1S/C8H10O4/c1-2-12-8-5(3-9)7(11)6(8)4-10/h5,8-9H,2-3H2,1H3/t5-,8+/m1/s1
InChIKeyDJBKLJAERKCZKP-XRGYYRRGSA-N
MW170.16 g/mol
LogP-0.66
Rot. Bonds3

About trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one

trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one (PubChem CID 174405716) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one
PubChem CID174405716
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Nametrans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one
SMILESCCO[C@@H]1C(=C=O)C(=O)[C@H]1CO
InChIInChI=1S/C8H10O4/c1-2-12-8-5(3-9)7(11)6(8)4-10/h5,8-9H,2-3H2,1H3/t5-,8+/m1/s1
InChIKeyDJBKLJAERKCZKP-XRGYYRRGSA-N
XLogP-0.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-bromophenyl)-4-ethoxy-3-(oxomethylidene)pyrrolidin-2-one
CID 176517711
[6-ethoxy-2-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methanone
CID 174378943
2-amino-5-ethoxy-4-(oxomethylidene)-1H-pyrimidin-6-one
CID 176534108
[(1R,2S)-2-(hydroxymethyl)-3-methylidenecyclopropyl]methanol
CID 52920879
(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one
CID 143981955
2,2,4,4-tetrachloro-3-ethoxycyclobutan-1-one
CID 178075114
4-ethoxy-5-hydroxyimidazolidin-2-one
CID 139891080
3-ethoxycyclopentan-1-one
CID 15050470
(3-ethoxypyrrolidin-2-ylidene)methanone
CID 176538797
3,4-diethylcyclobutane-1,2-dione
CID 141348046
(2-ethoxycyclopropyl)methanol
CID 13465027
5-(1,2-dihydroxyethyl)-4-(3-ethoxy-2-hydroxypropoxy)oxolane-2,3-dione
CID 123865037

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one?
The IUPAC name of trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one (CID 174405716) is trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one.
What is the SMILES notation for trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one?
The canonical SMILES for trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one is CCO[C@@H]1C(=C=O)C(=O)[C@H]1CO.
What is the InChIKey of trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one?
The InChIKey is DJBKLJAERKCZKP-XRGYYRRGSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-12-8-5(3-9)7(11)6(8)4-10/h5,8-9H,2-3H2,1H3/t5-,8+/m1/s1.
What are the key properties of trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one?
trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one has a molecular weight of 170.16 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-3-ethoxy-2-(hydroxymethyl)-4-(oxomethylidene)cyclobutan-1-one is sourced from PubChem (CID 174405716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).