5,5-bis(but-2-enyl)oxolane-2-carbaldehyde

C13H20O2 — CID 91487558

IUPAC5,5-bis(but-2-enyl)oxolane-2-carbaldehyde
SMILESCC=CCC1(CC=CC)CCC(C=O)O1
InChIInChI=1S/C13H20O2/c1-3-5-8-13(9-6-4-2)10-7-12(11-14)15-13/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKMSLVOUTJJDFCZ-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.04
Rot. Bonds5

About 5,5-bis(but-2-enyl)oxolane-2-carbaldehyde

5,5-bis(but-2-enyl)oxolane-2-carbaldehyde (PubChem CID 91487558) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 5,5-bis(but-2-enyl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name5,5-bis(but-2-enyl)oxolane-2-carbaldehyde
PubChem CID91487558
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name5,5-bis(but-2-enyl)oxolane-2-carbaldehyde
SMILESCC=CCC1(CC=CC)CCC(C=O)O1
InChIInChI=1S/C13H20O2/c1-3-5-8-13(9-6-4-2)10-7-12(11-14)15-13/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKMSLVOUTJJDFCZ-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.04
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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Related Compounds

2,3:4,5-Di(2-butenyl)tetrahydrofurfural
CID 31341
(E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one
CID 59034341
4,5-Bis(but-2-enyl)oxolane-2-carbaldehyde
CID 74070063
2-But-2-enyloxolane-2-carbaldehyde
CID 87582773
(1R)-1-ethyl-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde
CID 89335991
5-[(Z)-but-2-enyl]-5-[(E)-but-2-enyl]oxolane-2-carbaldehyde
CID 140151173
2,3-bis[(E)-but-2-enyl]oxolane-2-carbaldehyde
CID 140345582
3,4-bis[(E)-but-2-enyl]oxolane-2-carbaldehyde
CID 153344095
2,6-Dimethyloctane;5-heptyloxolane-2-carbaldehyde;hexa-1,4-diene
CID 174890506
(4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde
CID 13386802
(4aS,5aS,9aS,9bS)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde
CID 21587380
4,5-bis[(E)-but-2-enyl]oxolane-2-carbaldehyde
CID 23619806

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(but-2-enyl)oxolane-2-carbaldehyde?
The IUPAC name of 5,5-bis(but-2-enyl)oxolane-2-carbaldehyde (CID 91487558) is 5,5-bis(but-2-enyl)oxolane-2-carbaldehyde.
What is the SMILES notation for 5,5-bis(but-2-enyl)oxolane-2-carbaldehyde?
The canonical SMILES for 5,5-bis(but-2-enyl)oxolane-2-carbaldehyde is CC=CCC1(CC=CC)CCC(C=O)O1.
What is the InChIKey of 5,5-bis(but-2-enyl)oxolane-2-carbaldehyde?
The InChIKey is KMSLVOUTJJDFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-5-8-13(9-6-4-2)10-7-12(11-14)15-13/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 5,5-bis(but-2-enyl)oxolane-2-carbaldehyde?
5,5-bis(but-2-enyl)oxolane-2-carbaldehyde has a molecular weight of 208.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(but-2-enyl)oxolane-2-carbaldehyde is sourced from PubChem (CID 91487558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).