6-(1,3-dioxolan-2-yl)hexanal

C9H16O3 — CID 13164762

IUPAC6-(1,3-dioxolan-2-yl)hexanal
SMILESO=CCCCCCC1OCCO1
InChIInChI=1S/C9H16O3/c10-6-4-2-1-3-5-9-11-7-8-12-9/h6,9H,1-5,7-8H2
InChIKeyCLMJVYWFYMGBHN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds6

About 6-(1,3-dioxolan-2-yl)hexanal

6-(1,3-dioxolan-2-yl)hexanal (PubChem CID 13164762) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 6-(1,3-dioxolan-2-yl)hexanal.

Molecular Properties

Compound Name6-(1,3-dioxolan-2-yl)hexanal
PubChem CID13164762
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name6-(1,3-dioxolan-2-yl)hexanal
SMILESO=CCCCCCC1OCCO1
InChIInChI=1S/C9H16O3/c10-6-4-2-1-3-5-9-11-7-8-12-9/h6,9H,1-5,7-8H2
InChIKeyCLMJVYWFYMGBHN-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

3-chloropropanal;2-(3-chloropropyl)-1,3-dioxolane
CID 161036340
2-(35-chloropentatriaconta-11,23-dienyl)-1,3-dioxolane
CID 69493253
5-(1,3-dioxolan-2-yl)pentane-1-thiol
CID 154809639
2-(9-iodononyl)-1,3-dioxolane
CID 10496328
pentadecanedial
CID 22887412
11-[(3S,5S)-5-methyl-1,2,4-trioxolan-3-yl]undecanal
CID 10801206
2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane
CID 68609176
5-(oxepan-2-yl)pentanal
CID 57144478
2-(4-chlorobutyl)-1,3-dioxolane
CID 5163683
hexanedial;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 166784173
13-cyclohexyltridecanal
CID 173254784
[(E)-23-(1,3-dioxolan-2-yl)tricos-12-enyl]-triphenylphosphanium
CID 10794749

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxolan-2-yl)hexanal?
The IUPAC name of 6-(1,3-dioxolan-2-yl)hexanal (CID 13164762) is 6-(1,3-dioxolan-2-yl)hexanal.
What is the SMILES notation for 6-(1,3-dioxolan-2-yl)hexanal?
The canonical SMILES for 6-(1,3-dioxolan-2-yl)hexanal is O=CCCCCCC1OCCO1.
What is the InChIKey of 6-(1,3-dioxolan-2-yl)hexanal?
The InChIKey is CLMJVYWFYMGBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c10-6-4-2-1-3-5-9-11-7-8-12-9/h6,9H,1-5,7-8H2.
What are the key properties of 6-(1,3-dioxolan-2-yl)hexanal?
6-(1,3-dioxolan-2-yl)hexanal has a molecular weight of 172.22 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxolan-2-yl)hexanal is sourced from PubChem (CID 13164762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).