ethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate

C12H22O4 — CID 560060

IUPACethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate
SMILESCCOC(=O)CCCCCC1(C)OCCO1
InChIInChI=1S/C12H22O4/c1-3-14-11(13)7-5-4-6-8-12(2)15-9-10-16-12/h3-10H2,1-2H3
InChIKeyFLJRYGIFNSEAET-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.26
Rot. Bonds7

About ethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate

ethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate (PubChem CID 560060) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate
PubChem CID560060
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate
SMILESCCOC(=O)CCCCCC1(C)OCCO1
InChIInChI=1S/C12H22O4/c1-3-14-11(13)7-5-4-6-8-12(2)15-9-10-16-12/h3-10H2,1-2H3
InChIKeyFLJRYGIFNSEAET-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate?
The IUPAC name of ethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate (CID 560060) is ethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate.
What is the SMILES notation for ethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate?
The canonical SMILES for ethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate is CCOC(=O)CCCCCC1(C)OCCO1.
What is the InChIKey of ethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate?
The InChIKey is FLJRYGIFNSEAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-14-11(13)7-5-4-6-8-12(2)15-9-10-16-12/h3-10H2,1-2H3.
What are the key properties of ethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate?
ethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate has a molecular weight of 230.30 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-methyl-1,3-dioxolan-2-yl)hexanoate is sourced from PubChem (CID 560060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).