2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde

C8H10O3 — CID 102379210

IUPAC2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde
SMILESC/C=C1\C(=O)OC[C@H]1CC=O
InChIInChI=1S/C8H10O3/c1-2-7-6(3-4-9)5-11-8(7)10/h2,4,6H,3,5H2,1H3/b7-2-/t6-/m1/s1
InChIKeyKKHYJKATIMBATC-USZBSYLJSA-N
MW154.16 g/mol
LogP0.69
Rot. Bonds2

About 2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde

2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde (PubChem CID 102379210) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde
PubChem CID102379210
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde
SMILESC/C=C1\C(=O)OC[C@H]1CC=O
InChIInChI=1S/C8H10O3/c1-2-7-6(3-4-9)5-11-8(7)10/h2,4,6H,3,5H2,1H3/b7-2-/t6-/m1/s1
InChIKeyKKHYJKATIMBATC-USZBSYLJSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.69
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'}

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Related Compounds

Anthecotulide
CID 11962174
[(Z,1S)-3-methyl-1-[(2S,3R)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopent-2-enyl] (Z)-2-methylbut-2-enoate
CID 137661512
(4S)-4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one
CID 12050675
4-(3,7-Dimethyl-5-oxoocta-2,6-dienyl)-3-methylideneoxolan-2-one
CID 73154518
[(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate
CID 14733726
(Z)-2-methyl-3-[(2S,3S,4S)-4-methyl-3-[(Z)-3-methyl-4-oxopent-2-enyl]-5-oxooxolan-2-yl]prop-2-enal
CID 101663346
[(1R,2E,6E)-7-methyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate
CID 162817354
[(1S,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate
CID 163022030
(3E,4S)-3-ethylidene-2-oxo-tetrahydropyran-4-carbaldehyde
CID 134816610
2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde
CID 11020786
(4R)-3-Ethylidene-4-(2-oxoethyl)tetrahydrofuran-2-one
CID 10080588
2-[(3R)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde
CID 101535092

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde?
The IUPAC name of 2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde (CID 102379210) is 2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde is C/C=C1\C(=O)OC[C@H]1CC=O.
What is the InChIKey of 2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde?
The InChIKey is KKHYJKATIMBATC-USZBSYLJSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-7-6(3-4-9)5-11-8(7)10/h2,4,6H,3,5H2,1H3/b7-2-/t6-/m1/s1.
What are the key properties of 2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde?
2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde has a molecular weight of 154.16 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde is sourced from PubChem (CID 102379210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).