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

C19H34O4 — CID 90747330

IUPAC(2-butan-2-yl-2-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate
SMILESCC=CC1(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
InChIKeyGHGWFEORWBDUSC-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.62
Rot. Bonds11

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

(2-butan-2-yl-2-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate (PubChem CID 90747330) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (2-butan-2-yl-2-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate.

Molecular Properties

Compound Name(2-butan-2-yl-2-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate
PubChem CID90747330
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(2-butan-2-yl-2-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate
SMILESCC=CC1(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
InChIKeyGHGWFEORWBDUSC-UHFFFAOYSA-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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Related Compounds

8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid
CID 171343515
Sebacic acid, isohexyl oct-3-en-2-yl ester
CID 91728920
Sebacic acid, isobutyl oct-3-en-2-yl ester
CID 91728922
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (9Z)-octadec-9-enoate
CID 14866490
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 21159825
Ethyl 10,11-(isopropylidenedioxy)-10-methyl-7-oxo-8-tridecenoate
CID 129803760
9,12,15-Octadecatrienoic acid, 2,2-dimethyl-1,3-dioxolan-4-ylmethyl ester, (Z,Z,Z)-
CID 5364049
ethyl (Z)-10-[(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]dec-9-enoate
CID 10046319
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 71749805
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (9Z)-9-octadecenoate
CID 582071
methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate
CID 14191876
[2-Methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate
CID 20657663

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yl-2-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate?
The IUPAC name of (2-butan-2-yl-2-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate (CID 90747330) is (2-butan-2-yl-2-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate.
What is the SMILES notation for (2-butan-2-yl-2-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate?
The canonical SMILES for (2-butan-2-yl-2-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate is CC=CC1(C(C)CC)OCC(COC(=O)CCCCCCC)O1.
What is the InChIKey of (2-butan-2-yl-2-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate?
The InChIKey is GHGWFEORWBDUSC-UHFFFAOYSA-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.
What are the key properties of (2-butan-2-yl-2-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate?
(2-butan-2-yl-2-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-prop-1-enyl-1,3-dioxolan-4-yl)methyl octanoate is sourced from PubChem (CID 90747330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).