2-(oxan-2-yloxy)heptanal

C12H22O3 — CID 86040713

IUPAC2-(oxan-2-yloxy)heptanal
SMILESCCCCCC(C=O)OC1CCCCO1
InChIInChI=1S/C12H22O3/c1-2-3-4-7-11(10-13)15-12-8-5-6-9-14-12/h10-12H,2-9H2,1H3
InChIKeyUVCZKULIIREFLA-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.68
Rot. Bonds7

About 2-(oxan-2-yloxy)heptanal

2-(oxan-2-yloxy)heptanal (PubChem CID 86040713) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-(oxan-2-yloxy)heptanal.

Molecular Properties

Compound Name2-(oxan-2-yloxy)heptanal
PubChem CID86040713
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-(oxan-2-yloxy)heptanal
SMILESCCCCCC(C=O)OC1CCCCO1
InChIInChI=1S/C12H22O3/c1-2-3-4-7-11(10-13)15-12-8-5-6-9-14-12/h10-12H,2-9H2,1H3
InChIKeyUVCZKULIIREFLA-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.68
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

7-(Oxan-2-yloxy)heptanal
CID 182184
3-Methoxy-7-(oxan-2-yloxy)heptan-2-one
CID 15415821
(2R)-2-(methoxymethoxy)-6-(oxan-2-yloxy)hexanal
CID 16006997
2-(2-Tetrahydropyranyloxy)-3-decanone
CID 129866553
(2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde
CID 131168062
2-[(Tetrahydro-2H-pyran-2-yl)oxy]octan-3-one
CID 134861568
7-(Oxan-2-yloxy)-3-propan-2-yloxyheptan-2-one
CID 134905362
2-(Oxan-2-yloxy)hexanal
CID 12245802
6-Methoxyoxane-2-carbaldehyde
CID 13108352
3-[4-(Oxan-2-yloxy)butyl]oxirane-2-carbaldehyde
CID 13853647
(2R,3S)-3-[4-(oxan-2-yloxy)butyl]oxirane-2-carbaldehyde
CID 13853648
1-(Oxan-2-yloxy)heptan-2-one
CID 16103443

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxy)heptanal?
The IUPAC name of 2-(oxan-2-yloxy)heptanal (CID 86040713) is 2-(oxan-2-yloxy)heptanal.
What is the SMILES notation for 2-(oxan-2-yloxy)heptanal?
The canonical SMILES for 2-(oxan-2-yloxy)heptanal is CCCCCC(C=O)OC1CCCCO1.
What is the InChIKey of 2-(oxan-2-yloxy)heptanal?
The InChIKey is UVCZKULIIREFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-3-4-7-11(10-13)15-12-8-5-6-9-14-12/h10-12H,2-9H2,1H3.
What are the key properties of 2-(oxan-2-yloxy)heptanal?
2-(oxan-2-yloxy)heptanal has a molecular weight of 214.30 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxy)heptanal is sourced from PubChem (CID 86040713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).