[2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate

C19H34O4 — CID 58004852

IUPAC[2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate
SMILESC/C=C/C1(C(C)CC)OCC(COC(=O)CCCCCCC)O1
InChIInChI=1S/C19H34O4/c1-5-8-9-10-11-12-18(20)21-14-17-15-22-19(23-17,13-6-2)16(4)7-3/h6,13,16-17H,5,7-12,14-15H2,1-4H3/b13-6+
InChIKeyGHGWFEORWBDUSC-AWNIVKPZSA-N
MW326.48 g/mol
LogP4.62
Rot. Bonds11

About [2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate

[2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate (PubChem CID 58004852) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is [2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate.

Molecular Properties

Compound Name[2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate
PubChem CID58004852
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name[2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate
SMILESC/C=C/C1(C(C)CC)OCC(COC(=O)CCCCCCC)O1
InChIInChI=1S/C19H34O4/c1-5-8-9-10-11-12-18(20)21-14-17-15-22-19(23-17,13-6-2)16(4)7-3/h6,13,16-17H,5,7-12,14-15H2,1-4H3/b13-6+
InChIKeyGHGWFEORWBDUSC-AWNIVKPZSA-N
XLogP4.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate?
The IUPAC name of [2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate (CID 58004852) is [2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate.
What is the SMILES notation for [2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate?
The canonical SMILES for [2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate is C/C=C/C1(C(C)CC)OCC(COC(=O)CCCCCCC)O1.
What is the InChIKey of [2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate?
The InChIKey is GHGWFEORWBDUSC-AWNIVKPZSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-8-9-10-11-12-18(20)21-14-17-15-22-19(23-17,13-6-2)16(4)7-3/h6,13,16-17H,5,7-12,14-15H2,1-4H3/b13-6+.
What are the key properties of [2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate?
[2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate has a molecular weight of 326.48 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butan-2-yl-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methyl octanoate is sourced from PubChem (CID 58004852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).