3-(oxan-4-ylmethyl)but-3-enal

C10H16O2 — CID 117268401

IUPAC3-(oxan-4-ylmethyl)but-3-enal
SMILESC=C(CC=O)CC1CCOCC1
InChIInChI=1S/C10H16O2/c1-9(2-5-11)8-10-3-6-12-7-4-10/h5,10H,1-4,6-8H2
InChIKeyMTZPXXFDTMKGJR-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds4

About 3-(oxan-4-ylmethyl)but-3-enal

3-(oxan-4-ylmethyl)but-3-enal (PubChem CID 117268401) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(oxan-4-ylmethyl)but-3-enal.

Molecular Properties

Compound Name3-(oxan-4-ylmethyl)but-3-enal
PubChem CID117268401
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-(oxan-4-ylmethyl)but-3-enal
SMILESC=C(CC=O)CC1CCOCC1
InChIInChI=1S/C10H16O2/c1-9(2-5-11)8-10-3-6-12-7-4-10/h5,10H,1-4,6-8H2
InChIKeyMTZPXXFDTMKGJR-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
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'}

Analyze 3-(oxan-4-ylmethyl)but-3-enal 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

Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
Ethyl 3-methylidenecyclohexane-1-carboxylate
CID 11819423
2H-Pyran-2-one, tetrahydro-4-(2-methyl-3-methylene-1-buten-4-yl)-
CID 534880
Pentyl 4-methylidenecyclohexane-1-carboxylate
CID 59498966
Butyl 4-methylidenecyclohexane-1-carboxylate
CID 66827636
Ethyl 4-(dideuteriomethylidene)cyclohexane-1-carboxylate
CID 89113866
5-(4-Methylidene-6-oxooxan-3-yl)pentanal
CID 89390571
Heptyl 4-methylidenecyclohexane-1-carboxylate
CID 91203783
(4R)-4-(3-methylbut-3-enyl)oxan-2-one
CID 102135669
2-(Oxan-4-ylmethyl)prop-2-enal
CID 117266761
2-(Oxan-3-ylmethyl)prop-2-enal
CID 117266802
3-(Oxan-4-yl)but-3-enal
CID 117268290

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethyl)but-3-enal?
The IUPAC name of 3-(oxan-4-ylmethyl)but-3-enal (CID 117268401) is 3-(oxan-4-ylmethyl)but-3-enal.
What is the SMILES notation for 3-(oxan-4-ylmethyl)but-3-enal?
The canonical SMILES for 3-(oxan-4-ylmethyl)but-3-enal is C=C(CC=O)CC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylmethyl)but-3-enal?
The InChIKey is MTZPXXFDTMKGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2-5-11)8-10-3-6-12-7-4-10/h5,10H,1-4,6-8H2.
What are the key properties of 3-(oxan-4-ylmethyl)but-3-enal?
3-(oxan-4-ylmethyl)but-3-enal has a molecular weight of 168.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethyl)but-3-enal is sourced from PubChem (CID 117268401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).