6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine

C20H34O2 — CID 144596581

IUPAC6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine
SMILESC/C=C/C1C2OCCOC2=CC1(CCCCC)CCCCC
InChIInChI=1S/C20H34O2/c1-4-7-9-12-20(13-10-8-5-2)16-18-19(17(20)11-6-3)22-15-14-21-18/h6,11,16-17,19H,4-5,7-10,12-15H2,1-3H3/b11-6+
InChIKeyWKWNEFFQSARRFY-IZZDOVSWSA-N
MW306.49 g/mol
LogP5.64
Rot. Bonds9

About 6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine

6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine (PubChem CID 144596581) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine.

Molecular Properties

Compound Name6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine
PubChem CID144596581
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine
SMILESC/C=C/C1C2OCCOC2=CC1(CCCCC)CCCCC
InChIInChI=1S/C20H34O2/c1-4-7-9-12-20(13-10-8-5-2)16-18-19(17(20)11-6-3)22-15-14-21-18/h6,11,16-17,19H,4-5,7-10,12-15H2,1-3H3/b11-6+
InChIKeyWKWNEFFQSARRFY-IZZDOVSWSA-N
XLogP5.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine?
The IUPAC name of 6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine (CID 144596581) is 6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine.
What is the SMILES notation for 6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine?
The canonical SMILES for 6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine is C/C=C/C1C2OCCOC2=CC1(CCCCC)CCCCC.
What is the InChIKey of 6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine?
The InChIKey is WKWNEFFQSARRFY-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H34O2/c1-4-7-9-12-20(13-10-8-5-2)16-18-19(17(20)11-6-3)22-15-14-21-18/h6,11,16-17,19H,4-5,7-10,12-15H2,1-3H3/b11-6+.
What are the key properties of 6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine?
6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine has a molecular weight of 306.49 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dipentyl-7-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrocyclopenta[b][1,4]dioxine is sourced from PubChem (CID 144596581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).