5-(1,3-dioxan-2-yl)pentanal

C9H16O3 — CID 14247648

IUPAC5-(1,3-dioxan-2-yl)pentanal
SMILESO=CCCCCC1OCCCO1
InChIInChI=1S/C9H16O3/c10-6-3-1-2-5-9-11-7-4-8-12-9/h6,9H,1-5,7-8H2
InChIKeyMHIYKJZWMBPRAS-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds5

About 5-(1,3-dioxan-2-yl)pentanal

5-(1,3-dioxan-2-yl)pentanal (PubChem CID 14247648) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5-(1,3-dioxan-2-yl)pentanal.

Molecular Properties

Compound Name5-(1,3-dioxan-2-yl)pentanal
PubChem CID14247648
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5-(1,3-dioxan-2-yl)pentanal
SMILESO=CCCCCC1OCCCO1
InChIInChI=1S/C9H16O3/c10-6-3-1-2-5-9-11-7-4-8-12-9/h6,9H,1-5,7-8H2
InChIKeyMHIYKJZWMBPRAS-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxan-2-yl)pentanal?
The IUPAC name of 5-(1,3-dioxan-2-yl)pentanal (CID 14247648) is 5-(1,3-dioxan-2-yl)pentanal.
What is the SMILES notation for 5-(1,3-dioxan-2-yl)pentanal?
The canonical SMILES for 5-(1,3-dioxan-2-yl)pentanal is O=CCCCCC1OCCCO1.
What is the InChIKey of 5-(1,3-dioxan-2-yl)pentanal?
The InChIKey is MHIYKJZWMBPRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c10-6-3-1-2-5-9-11-7-4-8-12-9/h6,9H,1-5,7-8H2.
What are the key properties of 5-(1,3-dioxan-2-yl)pentanal?
5-(1,3-dioxan-2-yl)pentanal has a molecular weight of 172.22 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxan-2-yl)pentanal is sourced from PubChem (CID 14247648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).