8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal

C21H34O3 — CID 118182157

IUPAC8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal
SMILESO=CCCCCCCCC1(CCCCC2=CC=CCC2)OCCO1
InChIInChI=1S/C21H34O3/c22-17-11-4-2-1-3-9-15-21(23-18-19-24-21)16-10-8-14-20-12-6-5-7-13-20/h5-6,12,17H,1-4,7-11,13-16,18-19H2
InChIKeyBTJWZEOHVZGUHH-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.50
Rot. Bonds13

About 8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal

8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal (PubChem CID 118182157) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal.

Molecular Properties

Compound Name8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal
PubChem CID118182157
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal
SMILESO=CCCCCCCCC1(CCCCC2=CC=CCC2)OCCO1
InChIInChI=1S/C21H34O3/c22-17-11-4-2-1-3-9-15-21(23-18-19-24-21)16-10-8-14-20-12-6-5-7-13-20/h5-6,12,17H,1-4,7-11,13-16,18-19H2
InChIKeyBTJWZEOHVZGUHH-UHFFFAOYSA-N
XLogP5.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.50
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 8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal?
The IUPAC name of 8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal (CID 118182157) is 8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal.
What is the SMILES notation for 8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal?
The canonical SMILES for 8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal is O=CCCCCCCCC1(CCCCC2=CC=CCC2)OCCO1.
What is the InChIKey of 8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal?
The InChIKey is BTJWZEOHVZGUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c22-17-11-4-2-1-3-9-15-21(23-18-19-24-21)16-10-8-14-20-12-6-5-7-13-20/h5-6,12,17H,1-4,7-11,13-16,18-19H2.
What are the key properties of 8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal?
8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal has a molecular weight of 334.50 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal is sourced from PubChem (CID 118182157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).