2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde

C7H8O3 — CID 141354265

IUPAC2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde
SMILESC=C1C(=O)OC[C@H]1CC=O
InChIInChI=1S/C7H8O3/c1-5-6(2-3-8)4-10-7(5)9/h3,6H,1-2,4H2/t6-/m1/s1
InChIKeyDCWISEAQJAUTHX-ZCFIWIBFSA-N
MW140.14 g/mol
LogP0.30
Rot. Bonds2

About 2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde

2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde (PubChem CID 141354265) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde
PubChem CID141354265
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde
SMILESC=C1C(=O)OC[C@H]1CC=O
InChIInChI=1S/C7H8O3/c1-5-6(2-3-8)4-10-7(5)9/h3,6H,1-2,4H2/t6-/m1/s1
InChIKeyDCWISEAQJAUTHX-ZCFIWIBFSA-N
XLogP0.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde 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

2-(4-methylideneoxolan-3-yl)acetaldehyde
CID 13113529
7-methyl-3-methylidene-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]oct-6-ene-2,5-dione
CID 162790920
2-[2-methylidene-3-(2-oxoethyl)cyclopentyl]acetic acid
CID 122443590
3-methylidene-4-[3-[(4-methyl-5-oxooxolan-2-yl)methyl]-2-oxobut-3-enyl]oxolan-2-one
CID 163103975
(4S)-4-acetyl-3-methylideneoxolan-2-one
CID 69238981
2-(2-methylidenecyclohexyl)acetaldehyde
CID 11344057
(4R)-4-[hydroxy-(prop-2-enylamino)methyl]-3-methylideneoxolan-2-one
CID 142851758
ethane;2-(1-methyl-2-methylidenepiperidin-3-yl)acetaldehyde
CID 176659806
2-[(3R)-4-methylidene-5-oxooxolan-3-yl]ethyl N-(4-iodophenyl)carbamate
CID 118731047
2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde
CID 163207858
(4S)-4-[2-[2,6-bis[bis(2-chloroethyl)amino]-4-(trifluoromethyl)phenyl]ethyl]-3-methylideneoxolan-2-one
CID 76902004
4-[(dimethylamino)methyl]oxolane-2,3-dione
CID 2801657

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde?
The IUPAC name of 2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde (CID 141354265) is 2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde is C=C1C(=O)OC[C@H]1CC=O.
What is the InChIKey of 2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde?
The InChIKey is DCWISEAQJAUTHX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H8O3/c1-5-6(2-3-8)4-10-7(5)9/h3,6H,1-2,4H2/t6-/m1/s1.
What are the key properties of 2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde?
2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde has a molecular weight of 140.14 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde is sourced from PubChem (CID 141354265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).