2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde

C9H14O2 — CID 177447520

IUPAC2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde
SMILESC/C=C1/CO[C@H](C)[C@H]1CC=O
InChIInChI=1S/C9H14O2/c1-3-8-6-11-7(2)9(8)4-5-10/h3,5,7,9H,4,6H2,1-2H3/b8-3-/t7-,9-/m1/s1
InChIKeyJCFDLEIRDNUROS-RVSWPMMESA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds2

About 2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde

2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde (PubChem CID 177447520) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde
PubChem CID177447520
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde
SMILESC/C=C1/CO[C@H](C)[C@H]1CC=O
InChIInChI=1S/C9H14O2/c1-3-8-6-11-7(2)9(8)4-5-10/h3,5,7,9H,4,6H2,1-2H3/b8-3-/t7-,9-/m1/s1
InChIKeyJCFDLEIRDNUROS-RVSWPMMESA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde?
The IUPAC name of 2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde (CID 177447520) is 2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde is C/C=C1/CO[C@H](C)[C@H]1CC=O.
What is the InChIKey of 2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde?
The InChIKey is JCFDLEIRDNUROS-RVSWPMMESA-N. The full InChI is InChI=1S/C9H14O2/c1-3-8-6-11-7(2)9(8)4-5-10/h3,5,7,9H,4,6H2,1-2H3/b8-3-/t7-,9-/m1/s1.
What are the key properties of 2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde?
2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4E)-4-ethylidene-2-methyloxolan-3-yl]acetaldehyde is sourced from PubChem (CID 177447520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).