5-(oxepan-2-yl)pentanal

C11H20O2 — CID 57144478

IUPAC5-(oxepan-2-yl)pentanal
SMILESO=CCCCCC1CCCCCO1
InChIInChI=1S/C11H20O2/c12-9-5-1-3-7-11-8-4-2-6-10-13-11/h9,11H,1-8,10H2
InChIKeyCLYYQBDMJUTPPK-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.70
Rot. Bonds5

About 5-(oxepan-2-yl)pentanal

5-(oxepan-2-yl)pentanal (PubChem CID 57144478) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 5-(oxepan-2-yl)pentanal.

Molecular Properties

Compound Name5-(oxepan-2-yl)pentanal
PubChem CID57144478
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name5-(oxepan-2-yl)pentanal
SMILESO=CCCCCC1CCCCCO1
InChIInChI=1S/C11H20O2/c12-9-5-1-3-7-11-8-4-2-6-10-13-11/h9,11H,1-8,10H2
InChIKeyCLYYQBDMJUTPPK-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(oxan-2-yl)propyl]oxane
CID 71182925
2-(3-chloropropyl)oxane
CID 23511686
2-(4-ethenoxybutyl)oxane
CID 156762670
5-hydroxypentanal;oxan-2-ol
CID 16639559
6-(1,3-dioxolan-2-yl)hexanal
CID 13164762
5-(oxan-2-yl)pentyl acetate
CID 66871710
2-fluoro-3-(oxan-2-yl)propanal
CID 105431408
2-[10-(oxan-2-yl)deca-4,6-diynyl]oxane
CID 101132641
2-[3-(oxiran-2-yl)propyl]oxolane
CID 115410470
2-[5-[4-(oxolan-2-yl)butylsulfanyl]pentyl]oxolane
CID 57157104
(2S)-2-(6-chlorohexyl)oxolane
CID 155932056
2-tetradecyloxolane
CID 10683364

Frequently Asked Questions

What is the IUPAC name of 5-(oxepan-2-yl)pentanal?
The IUPAC name of 5-(oxepan-2-yl)pentanal (CID 57144478) is 5-(oxepan-2-yl)pentanal.
What is the SMILES notation for 5-(oxepan-2-yl)pentanal?
The canonical SMILES for 5-(oxepan-2-yl)pentanal is O=CCCCCC1CCCCCO1.
What is the InChIKey of 5-(oxepan-2-yl)pentanal?
The InChIKey is CLYYQBDMJUTPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c12-9-5-1-3-7-11-8-4-2-6-10-13-11/h9,11H,1-8,10H2.
What are the key properties of 5-(oxepan-2-yl)pentanal?
5-(oxepan-2-yl)pentanal has a molecular weight of 184.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxepan-2-yl)pentanal is sourced from PubChem (CID 57144478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).