3-(3-propoxypropoxy)hexanal

C12H24O3 — CID 88612041

IUPAC3-(3-propoxypropoxy)hexanal
SMILESCCCOCCCOC(CC=O)CCC
InChIInChI=1S/C12H24O3/c1-3-6-12(7-8-13)15-11-5-10-14-9-4-2/h8,12H,3-7,9-11H2,1-2H3
InChIKeyZLVORWMVOHYDNA-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.58
Rot. Bonds11

About 3-(3-propoxypropoxy)hexanal

3-(3-propoxypropoxy)hexanal (PubChem CID 88612041) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 3-(3-propoxypropoxy)hexanal.

Molecular Properties

Compound Name3-(3-propoxypropoxy)hexanal
PubChem CID88612041
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name3-(3-propoxypropoxy)hexanal
SMILESCCCOCCCOC(CC=O)CCC
InChIInChI=1S/C12H24O3/c1-3-6-12(7-8-13)15-11-5-10-14-9-4-2/h8,12H,3-7,9-11H2,1-2H3
InChIKeyZLVORWMVOHYDNA-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.58
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

1-propoxy-3-(3-propoxypropoxy)propane
CID 90943526
1,4,12,15-tetrabutoxypentadeca-6,9-dien-8-one
CID 163057517
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
(3S)-4-butoxy-3-prop-2-enoxybutanal
CID 87415144
4-(3-methylhexoxy)butanal
CID 174226255
2-(2,3-dihexadecoxypropoxy)acetaldehyde
CID 88757487
3-(2-methoxyethoxy)pentanal
CID 123489699
N-methyl-2-(2-propoxyethoxy)pentan-1-amine
CID 83044907
7,10-dibutoxydeca-1,4-dien-3-one
CID 163031378
3-propylheptanal
CID 12639871
3-propan-2-yloxyheptanal
CID 90280852
2-propoxy-1-(2-propoxyethoxy)hexane
CID 91395495

Frequently Asked Questions

What is the IUPAC name of 3-(3-propoxypropoxy)hexanal?
The IUPAC name of 3-(3-propoxypropoxy)hexanal (CID 88612041) is 3-(3-propoxypropoxy)hexanal.
What is the SMILES notation for 3-(3-propoxypropoxy)hexanal?
The canonical SMILES for 3-(3-propoxypropoxy)hexanal is CCCOCCCOC(CC=O)CCC.
What is the InChIKey of 3-(3-propoxypropoxy)hexanal?
The InChIKey is ZLVORWMVOHYDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-3-6-12(7-8-13)15-11-5-10-14-9-4-2/h8,12H,3-7,9-11H2,1-2H3.
What are the key properties of 3-(3-propoxypropoxy)hexanal?
3-(3-propoxypropoxy)hexanal has a molecular weight of 216.32 g/mol, XLogP of 2.58, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propoxypropoxy)hexanal is sourced from PubChem (CID 88612041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).