(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate

C14H26O4 — CID 23369144

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C14H26O4/c1-5-7-8-11(6-2)13(15)16-9-12-10-17-14(3,4)18-12/h11-12H,5-10H2,1-4H3
InChIKeyRULTUNVIHXYQAQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.90
Rot. Bonds7

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate (PubChem CID 23369144) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate
PubChem CID23369144
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C14H26O4/c1-5-7-8-11(6-2)13(15)16-9-12-10-17-14(3,4)18-12/h11-12H,5-10H2,1-4H3
InChIKeyRULTUNVIHXYQAQ-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate (CID 23369144) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate?
The InChIKey is RULTUNVIHXYQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-7-8-11(6-2)13(15)16-9-12-10-17-14(3,4)18-12/h11-12H,5-10H2,1-4H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate has a molecular weight of 258.36 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate is sourced from PubChem (CID 23369144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).