2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde

C14H22O3 — CID 86734006

IUPAC2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde
SMILESCC/C=C\CC1C(CC=O)CCC12OCCO2
InChIInChI=1S/C14H22O3/c1-2-3-4-5-13-12(7-9-15)6-8-14(13)16-10-11-17-14/h3-4,9,12-13H,2,5-8,10-11H2,1H3/b4-3-
InChIKeyQNCPABJARPZYGH-ARJAWSKDSA-N
MW238.33 g/mol
LogP2.70
Rot. Bonds5

About 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde

2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde (PubChem CID 86734006) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde.

Molecular Properties

Compound Name2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde
PubChem CID86734006
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde
SMILESCC/C=C\CC1C(CC=O)CCC12OCCO2
InChIInChI=1S/C14H22O3/c1-2-3-4-5-13-12(7-9-15)6-8-14(13)16-10-11-17-14/h3-4,9,12-13H,2,5-8,10-11H2,1H3/b4-3-
InChIKeyQNCPABJARPZYGH-ARJAWSKDSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde?
The IUPAC name of 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde (CID 86734006) is 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde.
What is the SMILES notation for 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde?
The canonical SMILES for 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde is CC/C=C\CC1C(CC=O)CCC12OCCO2.
What is the InChIKey of 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde?
The InChIKey is QNCPABJARPZYGH-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-3-4-5-13-12(7-9-15)6-8-14(13)16-10-11-17-14/h3-4,9,12-13H,2,5-8,10-11H2,1H3/b4-3-.
What are the key properties of 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde?
2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde has a molecular weight of 238.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetaldehyde is sourced from PubChem (CID 86734006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).